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6-chloro-1-cyclopentyl-N-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
6-chloro-1-cyclopentyl-N-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ID: BP-11976
Supplier:BroadPharm

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SMILES:c12n(ncc1c(nc(n2)Cl)NC1CC1)C1CCCC1	
FORMULA: C13H16ClN5
MASS: 277.7526
EXACT MASS: 277.1094232
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    1.6554     1.9065     1.0561     0.9509     2.0382     1.6055 
   C  12    1.6315     1.6848     1.1053     1.3046     2.1405     1.2330 
   C  13    2.1356     2.2640     1.5575     1.5488     2.5824     1.8322 
   C  14    1.0551     0.6005     1.5454     2.0775     1.3290     1.0804 
  Cl  15    1.5821     2.1280     1.7939     1.5831     1.0375     2.5498 
   C  16    1.2421     1.0470     1.8284     2.2608     1.2294     1.6171 
   C  17    1.6275     1.0884     2.0564     2.6209     1.9258     1.3614 
   C  18    2.0100     1.5616     2.5170     3.0430     2.1610     1.9322 
   C  19    1.8305     1.5423     2.4043     2.8576     1.8182     2.0490 

              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    1.5236     1.9865     1.0048     0.5994     0.0000 
   C  12    1.9052     2.2516     0.7160     1.1584     0.5994     0.0000 
   C  13    2.1245     2.5785     1.2944     1.1593     0.6010     0.5994 
   C  14    2.2311     1.9242     1.5581     2.5829     2.5070     2.2642 
  Cl  15    1.0341     0.5954     2.3852     2.0740     2.5330     2.8367 
   C  16    2.2550     1.8125     2.0032     2.8269     2.8659     2.7190 
   C  17    2.8181     2.5223     1.9352     3.0869     2.9315     2.5941 
   C  18    3.1467     2.7580     2.4811     3.5545     3.4591     3.1622 
   C  19    2.8510     2.3871     2.5128     3.4170     3.4237     3.2251 

              C  13      C  14     Cl  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.8520     0.0000 
  Cl  15    3.1320     2.3306     0.0000 
   C  16    3.2834     0.5985     2.0816     0.0000 
   C  17    3.1935     0.5983     2.9155     0.9675     0.0000 
   C  18    3.7598     0.9717     3.0528     0.9712     0.6000     0.0000 
   C  19    3.8063     0.9695     2.5956     0.6006     0.9670     0.5982 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1660805862
   N   2   -0.2358366333
   C   3    0.0894189135
   C   4    0.1544177231
   N   5   -0.1977954654
   N   6   -0.1663381220
   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    0.1067797519
  Cl  15   -0.0409413441
   C  16    0.0244091001
   C  17    0.0244091001
   C  18    0.0020530872
   C  19    0.0020530872


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    123.099
   6    2   14  Nar  Nar   C3    128.468
   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    104.908
  10   11   12  Npl   C3   C3    150.184
  10   11   13  Npl   C3   C3    149.908
  12   11   13   C3   C3   C3     59.908
  11   12   13   C3   C3   C3     60.184
  11   13   12   C3   C3   C3     59.908
   2   14   16  Nar   C3   C3    121.675
   2   14   17  Nar   C3   C3    130.438
  16   14   17   C3   C3   C3    107.887
  14   16   19   C3   C3   C3    107.913
  14   17   18   C3   C3   C3    108.366
  17   18   19   C3   C3   C3    107.617
  16   19   18   C3   C3   C3    108.217


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
  19   16   14    2    179.974
  19   16   14   17      0.026
  18   17   14    2    179.974
  18   17   14   16      0.026
  19   18   17   14      0.026
  18   19   16   14      0.026
   3    9    6    2      0.026
   5    8    7    4      0.026
  15    8    7    4    179.974
  17   18   19   16      0.026
  11   13   12   11      0.026