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1-(3-methoxybenzyl)-6-chloro-N-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(3-methoxybenzyl)-6-chloro-N-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ID: BP-11942
Supplier:BroadPharm

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SMILES:c12c(c(nc(n2)Cl)NC2CC2)cnn1Cc1cc(OC)ccc1	
FORMULA: C16H16ClN5O
MASS: 329.7841
EXACT MASS: 329.1043378
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0398     0.6010     0.0000 
   N   4    0.5996     0.9693     1.5380     0.0000 
   N   5    0.6010     1.0398     1.2000     1.0979     0.0000 
   N   6    1.1985     1.0375     0.5975     1.7890     1.0378     0.0000 
   N   7    0.9724     0.9724     1.5654     0.5991     1.5654     1.9853 
   C   8    1.0375     1.1985     1.0378     1.6188     0.5975     0.6000 
   C   9    0.9727     0.6009     1.0975     0.9708     1.5409     1.6193 
   N  10    1.5878     1.0398     0.6000     2.0063     1.8000     1.0378 
   C  11    1.8000     1.2000     1.0398     2.0638     2.1636     1.5863 
   C  12    1.0522     1.5434     2.0775     0.5993     1.3289     2.2277 
   C  13    1.8974     1.3416     1.4374     1.9835     2.3804     2.0301 
   C  14    2.3401     1.7468     1.6408     2.5187     2.7463     2.1795 
   C  15    1.5941     2.0003     2.5751     1.0371     1.9264     2.7900 
  Cl  16    1.5861     1.7974     1.5831     2.1322     1.0375     1.0362 
   C  17    1.7989     2.0472     2.6478     1.1997     2.2585     2.9758 
   C  18    2.3982     2.6251     3.2260     1.7991     2.8508     3.5718 
   O  19    2.7426     2.8552     3.4432     2.1629     3.2551     3.8601 
   C  20    2.6277     3.0414     3.6181     2.0801     2.8983     3.8161 
   C  21    2.0920     2.5556     3.1102     1.5867     2.3159     3.2623 
   C  22    2.7522     3.0676     3.6652     2.1615     3.1247     3.9492 
   C  23    3.3341     3.4542     4.0411     2.7486     3.8341     4.4588 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.9853     0.0000 
   C   9    0.6025     1.7908     0.0000 
   N  10    1.8789     1.5865     1.3036     0.0000 
   C  11    1.7623     2.0776     1.1624     0.6010     0.0000 
   C  12    1.0812     1.9204     1.5576     2.5828     2.6631     0.0000 
   C  13    1.5348     2.4334     1.0129     1.1603     0.6000     2.5655 
   C  14    2.1152     2.6786     1.5570     1.1608     0.6010     3.1125 
   C  15    1.2744     2.5147     1.8553     3.0284     3.0135     0.5994 
  Cl  16    2.5538     0.5989     2.3889     2.0740     2.6116     2.3305 
   C  17    1.1314     2.8108     1.7287     3.0076     2.8742     1.0390 
   C  18    1.6782     3.4085     2.2551     3.5534     3.3662     1.5874 
   O  19    1.8831     3.7776     2.3878     3.6831     3.4018     2.0791 
   C  20    2.2508     3.4954     2.8505     4.0639     4.0125     1.5902 
   C  21    1.8745     2.9133     2.4512     3.5928     3.6057     1.0400 
   C  22    2.1685     3.7096     2.7650     4.0433     3.9038     1.7991 
   C  23    2.4822     4.3665     2.9795     4.2691     3.9650     2.6157 

              C  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6010     0.0000 
   C  15    2.8065     3.3897     0.0000 
  Cl  16    3.0084     3.2093     2.9291     0.0000 
   C  17    2.5585     3.1585     0.5981     3.2936     0.0000 
   C  18    2.9868     3.5860     1.0390     3.8829     0.5994     0.0000 
   O  19    2.9414     3.5217     1.5878     4.2923     1.0401     0.6010 
   C  20    3.7430     4.3398     1.0430     3.8478     1.1998     1.0390 
   C  21    3.4068     3.9897     0.6003     3.2504     1.0350     1.1962 
   C  22    3.5560     4.1568     1.1997     4.1277     1.0371     0.5993 
   C  23    3.4794     4.0454     2.0790     4.8715     1.5876     1.0400 

              O  19      C  20      C  21      C  22      C  23
              -------------------------------------------------------
   O  19    0.0000 
   C  20    1.5878     0.0000 
   C  21    1.7973     0.6005     0.0000 
   C  22    1.0401     0.5981     1.0349     0.0000 
   C  23    0.5993     1.8002     2.1609     1.2021     0.0000 



ATOMIC CHARGES
   C   1    0.1664457647
   C   2    0.0894299450
   C   3    0.1544178571
   N   4   -0.2293009268
   N   5   -0.1977844538
   N   6   -0.2001721726
   N   7   -0.1659641715
   C   8    0.2264094448
   C   9    0.1260450501
   N  10   -0.2218952549
   C  11    0.0941539867
   C  12    0.1555460130
   C  13    0.0233808627
   C  14    0.0233808627
   C  15    0.0051723245
  Cl  16   -0.0409413437
   C  17    0.0345683739
   C  18    0.1384805295
   O  19   -0.4714364577
   C  20    0.0028509783
   C  21   -0.0021349301
   C  22    0.0368813345
   C  23    0.2524663835


BOND ANGLES
   2    1    4  Car  Car  Nar    107.800
   2    1    5  Car  Car  Nar    119.944
   4    1    5  Nar  Car  Nar    132.256
   1    2    3  Car  Car  Car    119.944
   1    2    9  Car  Car  Car    108.182
   3    2    9  Car  Car  Car    131.875
   2    3    6  Car  Car  Nar    119.917
   2    3   10  Car  Car  Npl    119.944
   6    3   10  Nar  Car  Npl    120.140
   1    4    7  Car  Nar  Nar    108.429
   1    4   12  Car  Nar   C3    122.699
   7    4   12  Nar  Nar   C3    128.872
   1    5    8  Car  Nar  Car    119.917
   3    6    8  Car  Nar  Car    120.140
   4    7    9  Nar  Nar  Car    107.778
   5    8   16  Nar  Car   Cl    120.265
   5    8    6  Nar  Car  Nar    120.140
   6    8   16  Nar  Car   Cl    119.595
   2    9    7  Car  Car  Nar    107.811
   3   10   11  Car  Npl   C3    119.944
  10   11   13  Npl   C3   C3    150.056
  10   11   14  Npl   C3   C3    149.887
  13   11   14   C3   C3   C3     60.056
   4   12   15  Nar   C3  Car    119.807
  11   13   14   C3   C3   C3     60.056
  11   14   13   C3   C3   C3     59.887
  12   15   17   C3  Car  Car    120.370
  12   15   21   C3  Car  Car    120.197
  17   15   21  Car  Car  Car    119.434
  15   17   18  Car  Car  Car    120.370
  17   18   19  Car  Car   O3    120.092
  17   18   22  Car  Car  Car    119.807
  19   18   22   O3  Car  Car    120.101
  18   19   23  Car   O3   C3    120.090
  21   20   22  Car  Car  Car    119.420
  15   21   20  Car  Car  Car    120.584
  18   22   20  Car  Car  Car    120.386


TORSION ANGLES
   3    2    1    4    179.974
   3    2    1    5      0.026
   9    2    1    4      0.026
   9    2    1    5    179.974
   6    3    2    1      0.026
   6    3    2    9    179.974
  10    3    2    1    179.974
  10    3    2    9      0.026
   7    4    1    2      0.026
   7    4    1    5    179.974
  12    4    1    2    179.974
  12    4    1    5      0.026
   8    5    1    2      0.026
   8    5    1    4    179.974
   8    6    3    2      0.026
   8    6    3   10    179.974
   9    7    4    1      0.026
   9    7    4   12    179.974
  16    8    5    1    179.974
   6    8    5    1      0.026
   7    9    2    1      0.026
   7    9    2    3    179.974
  11   10    3    2      0.026
  11   10    3    6    179.974
  13   11   10    3      0.026
  14   11   10    3    179.974
  15   12    4    1    179.974
  15   12    4    7      0.026
  14   13   11   10    179.974
  14   13   11   14      0.026
  13   14   11   10    179.974
  13   14   11   13      0.026
  17   15   12    4      0.026
  21   15   12    4    179.974
  18   17   15   12    179.974
  18   17   15   21      0.026
  19   18   17   15    179.974
  22   18   17   15      0.026
  23   19   18   17    179.974
  23   19   18   22      0.026
  22   20   21   15      0.026
  20   21   15   12    179.974
  20   21   15   17      0.026
  20   22   18   17      0.026
  20   22   18   19    179.974
   2    9    7    4      0.026
   5    8    6    3      0.026
  16    8    6    3    179.974
  11   14   13   11      0.026
  18   22   20   21      0.026