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6-chloro-N-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
6-chloro-N-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ID: BP-11982
Supplier:BroadPharm

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SMILES:c12n(ncc1c(nc(n2)Cl)NC1CC1)C1CCOCC1	
FORMULA: C13H16ClN5O
MASS: 293.7520
EXACT MASS: 293.1043378
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6008     0.0000 
   C   3    0.6000     0.9726     0.0000 
   C   4    1.0398     1.5409     0.6010     0.0000 
   N   5    0.6010     1.0974     1.0398     1.2000     0.0000 
   N   6    0.9684     0.6001     0.9684     1.5615     1.5615     0.0000 
   N   7    1.2021     1.7945     1.0417     0.6011     1.0399     1.9853 
   C   8    1.0417     1.6234     1.2021     1.0399     0.6011     1.9853 
   C   9    0.9692     0.9708     0.5995     1.0978     1.5379     0.5967 
   N  10    1.5839     2.0063     1.0362     0.5958     1.7958     1.8730 
   C  11    1.6551     1.9116     1.0557     0.9508     2.0381     1.6055 
   C  12    1.0552     0.5994     1.5471     2.0808     1.3303     1.0845 
   C  13    2.1305     2.2642     1.5522     1.5456     2.5785     1.8281 
   C  14    1.6260     1.6846     1.0995     1.3026     2.1370     1.2289 
   O  15    2.1848     1.7980     2.7282     3.2243     2.2485     2.2278 
  Cl  16    1.5869     2.1321     1.7995     1.5863     1.0375     2.5507 
   C  17    1.2289     1.0401     1.8166     2.2470     1.2120     1.6157 
   C  18    1.5966     1.0372     2.0035     2.5780     1.9277     1.2797 
   C  19    2.0920     1.5844     2.5567     3.1108     2.3145     1.8785 
   C  20    1.8282     1.5877     2.4140     2.8433     1.7647     2.1228 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.6229     1.7927     0.0000 
   N  10    1.0362     1.5839     1.3036     0.0000 
   C  11    1.5235     1.9865     1.0104     0.6003     0.0000 
   C  12    2.2336     1.9259     1.5577     2.5828     2.5109     0.0000 
   C  13    2.1216     2.5751     1.2947     1.1592     0.5981     2.8520 
   C  14    1.9032     2.2488     0.7156     1.1583     0.6004     2.2642 
   O  15    3.2682     2.8304     2.7475     3.7573     3.7095     1.1986 
  Cl  16    1.0377     0.5974     2.3889     2.0740     2.5361     2.3305 
   C  17    2.2384     1.7945     1.9935     2.8100     2.8560     0.6010 
   C  18    2.7958     2.5202     1.8553     3.0284     2.8606     0.5994 
   C  19    3.2650     2.9155     2.4497     3.5905     3.4508     1.0370 
   C  20    2.8034     2.3181     2.5569     3.4091     3.4478     1.0401 

              C  13      C  14      O  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5994     0.0000 
   O  15    4.0376     3.4436     0.0000 
  Cl  16    3.1319     2.8366     3.0589     0.0000 
   C  17    3.2718     2.7086     1.0370     2.0612     0.0000 
   C  18    3.1063     2.5070     1.0400     2.9291     1.0401     0.0000 
   C  19    3.7056     3.1062     0.6010     3.2465     1.1986     0.5993 
   C  20    3.8460     3.2718     0.5993     2.4927     0.5994     1.2021 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.0400     0.0000 



ATOMIC CHARGES
   C   1    0.1660825304
   N   2   -0.2356675173
   C   3    0.0894189217
   C   4    0.1544177231
   N   5   -0.1977954572
   N   6   -0.1663361712
   N   7   -0.2001721735
   C   8    0.2264093255
   C   9    0.1260326158
   N  10   -0.2218952553
   C  11    0.0941539867
   C  12    0.1117879265
   C  13    0.0233808627
   C  14    0.0233808627
   O  15   -0.3536409413
  Cl  16   -0.0409413441
   C  17    0.0565321885
   C  18    0.0565321885
   C  19    0.1441598638
   C  20    0.1441598638


BOND ANGLES
   2    1    3  Nar  Car  Car    108.185
   2    1    5  Nar  Car  Nar    131.872
   3    1    5  Car  Car  Nar    119.944
   1    2    6  Car  Nar  Nar    107.492
   1    2   12  Car  Nar   C3    123.093
   6    2   12  Nar  Nar   C3    129.416
   1    3    4  Car  Car  Car    119.944
   1    3    9  Car  Car  Car    107.803
   4    3    9  Car  Car  Car    132.253
   3    4    7  Car  Car  Nar    120.118
   3    4   10  Car  Car  Npl    119.944
   7    4   10  Nar  Car  Npl    119.939
   1    5    8  Car  Nar  Car    120.118
   2    6    9  Nar  Nar  Car    108.412
   4    7    8  Car  Nar  Car    119.939
   5    8   16  Nar  Car   Cl    119.917
   5    8    7  Nar  Car  Nar    119.939
   7    8   16  Nar  Car   Cl    120.145
   3    9    6  Car  Car  Nar    108.108
   4   10   11  Car  Npl   C3    105.289
  10   11   13  Npl   C3   C3    150.566
  10   11   14  Npl   C3   C3    149.425
  13   11   14   C3   C3   C3     60.008
   2   12   17  Nar   C3   C3    120.092
   2   12   18  Nar   C3   C3    119.816
  17   12   18   C3   C3   C3    120.092
  11   13   14   C3   C3   C3     60.186
  11   14   13   C3   C3   C3     59.806
  19   15   20   C3   O3   C3    120.099
  12   17   20   C3   C3   C3    120.092
  12   18   19   C3   C3   C3    119.809
  15   19   18   O3   C3   C3    120.099
  15   20   17   O3   C3   C3    119.809


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