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6-chloro-N-cyclopropyl-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
6-chloro-N-cyclopropyl-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ID: BP-11782
Supplier:BroadPharm

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SMILES:c12n(ncc1c(nc(n2)Cl)NC1CC1)C(C)C	
FORMULA: C11H14ClN5
MASS: 251.7154
EXACT MASS: 251.0937732
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5995     0.0000 
   C   3    0.6000     0.9692     0.0000 
   C   4    1.0378     1.5350     0.5975     0.0000 
   N   5    0.5975     1.0937     1.0378     1.2000     0.0000 
   N   6    0.9724     0.5992     0.9724     1.5616     1.5616     0.0000 
   N   7    1.1985     1.7889     1.0375     0.6010     1.0398     1.9853 
   C   8    1.0375     1.6187     1.1985     1.0398     0.6010     1.9853 
   C   9    0.9726     0.9708     0.6008     1.0933     1.5380     0.6026 
   N  10    1.5865     2.0040     1.0378     0.6000     1.8000     1.8758 
   C  11    1.8000     2.0638     1.2000     1.0378     2.1626     1.7623 
   C  12    1.8974     1.9835     1.3416     1.4342     2.3784     1.5348 
   C  13    2.3360     2.5146     1.7427     1.6352     2.7412     2.1113 
   C  14    1.0665     0.5969     1.5484     2.0852     1.3521     1.0632 
  Cl  15    1.5821     2.1280     1.7939     1.5831     1.0375     2.5498 
   C  16    1.2483     1.0346     1.8312     2.2711     1.2522     1.5996 
   C  17    1.6018     1.0357     1.9939     2.5699     1.9453     1.2467 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.6192     1.7907     0.0000 
   N  10    1.0398     1.5878     1.3001     0.0000 
   C  11    1.5863     2.0776     1.1623     0.5975     0.0000 
   C  12    2.0301     2.4334     1.0129     1.1563     0.6000     0.0000 
   C  13    2.1762     2.6751     1.5530     1.1550     0.5975     0.5975 
   C  14    2.2466     1.9461     1.5489     2.5861     2.6604     2.5549 
  Cl  15    1.0341     0.5954     2.3852     2.0740     2.6092     3.0055 
   C  16    2.2745     1.8380     1.9947     2.8342     3.0172     3.0055 
   C  17    2.7993     2.5350     1.8325     3.0157     2.9926     2.7759 

              C  13      C  14     Cl  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    3.1008     0.0000 
  Cl  15    3.2036     2.3567     0.0000 
   C  16    3.5130     0.5989     2.1137     0.0000 
   C  17    3.3574     0.5966     2.9533     1.0344     0.0000 



ATOMIC CHARGES
   C   1    0.1660805924
   N   2   -0.2358349309
   C   3    0.0894189135
   C   4    0.1544177231
   N   5   -0.1977954654
   N   6   -0.1663381158
   N   7   -0.2001721735
   C   8    0.2264093255
   C   9    0.1260326067
   N  10   -0.2218952553
   C  11    0.0941539867
   C  12    0.0233808627
   C  13    0.0233808627
   C  14    0.1069075515
  Cl  15   -0.0409413441
   C  16    0.0263974301
   C  17    0.0263974301


BOND ANGLES
   2    1    3  Nar  Car  Car    107.803
   2    1    5  Nar  Car  Nar    132.057
   3    1    5  Car  Car  Nar    120.140
   1    2    6  Car  Nar  Nar    108.434
   1    2   14  Car  Nar   C3    126.111
   6    2   14  Nar  Nar   C3    125.456
   1    3    4  Car  Car  Car    120.140
   1    3    9  Car  Car  Car    108.185
   4    3    9  Car  Car  Car    131.676
   3    4    7  Car  Car  Nar    119.917
   3    4   10  Car  Car  Npl    120.140
   7    4   10  Nar  Car  Npl    119.944
   1    5    8  Car  Nar  Car    119.917
   2    6    9  Nar  Nar  Car    107.762
   4    7    8  Car  Nar  Car    119.944
   5    8   15  Nar  Car   Cl    120.266
   5    8    7  Nar  Car  Nar    119.944
   7    8   15  Nar  Car   Cl    119.790
   3    9    6  Car  Car  Nar    107.816
   4   10   11  Car  Npl   C3    120.140
  10   11   12  Npl   C3   C3    149.860
  10   11   13  Npl   C3   C3    150.280
  12   11   13   C3   C3   C3     59.860
  11   12   13   C3   C3   C3     59.860
  11   13   12   C3   C3   C3     60.280
   2   14   16  Nar   C3   C3    119.792
   2   14   17  Nar   C3   C3    120.401
  16   14   17   C3   C3   C3    119.807


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