Sign In Join Free

Products Information

3-bromo-1-methyl-4-(3-methylpyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)-1H-pyrazolo[3,4-d]pyrimidine
3-bromo-1-methyl-4-(3-methylpyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)-1H-pyrazolo[3,4-d]pyrimidine
ID: BP-11908
Supplier:BroadPharm

Get a quote


SMILES:n1cnc2c(c1N1Cc3c(C1)c(n[nH]3)C)c(nn2C)Br	
FORMULA: C12H12BrN7
MASS: 334.1746
EXACT MASS: 333.0337554
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6001     0.0000 
   N   3    1.0392     0.5999     0.0000 
   C   4    1.2000     1.0392     0.5999     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6001     0.0000 
   C   6    0.5999     1.0392     1.1999     1.0392     0.5999     0.0000 
   N   7    1.7862     1.6261     1.1086     0.5999     0.9520     1.5236 
   N   8    1.9618     1.9764     1.5662     0.9708     0.9407     1.5290 
   C   9    1.5825     1.7667     1.5298     0.9708     0.5704     1.0518 
   N  10    1.0374     1.5856     1.7979     1.5856     1.0374     0.5980 
   C  11    1.6043     2.1059     2.2046     1.8509     1.2510     1.0674 
   C  12    1.9971     2.5563     2.7377     2.4312     1.8344     1.5506 
   C  13    1.8344     2.4312     2.7377     2.5563     1.9971     1.5506 
   C  14    1.2510     1.8509     2.2046     2.1059     1.6043     1.0674 
   N  15    2.5944     3.1562     3.3274     2.9921     2.3920     2.1475 
   N  16    2.7933     3.3847     3.6445     3.3847     2.7933     2.4446 
   C  17    2.3920     2.9921     3.3274     3.1562     2.5944     2.1475 
  Br  18    1.8917     2.2114     2.0740     1.5495     1.0435     1.2954 
   C  19    2.2550     1.9669     1.3770     1.0673     1.5347     2.0804 
   C  20    2.6315     3.2214     3.6329     3.5451     3.0192     2.5089 

              N   7      N   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9707     0.5999     0.0000 
   N  10    1.9852     1.8319     1.2516     0.0000 
   C  11    2.0976     1.7727     1.1794     0.5999     0.0000 
   C  12    2.6976     2.3593     1.7728     0.9708     0.6001     0.0000 
   C  13    2.9319     2.6976     2.0978     0.9708     0.9709     0.6000 
   C  14    2.5561     2.4312     1.8510     0.5999     0.9708     0.9709 
   N  15    3.2064     2.8062     2.2493     1.5708     1.1413     0.6000 
   N  16    3.6683     3.3186     2.7390     1.8466     1.5709     0.9708 
   C  17    3.5235     3.2624     2.6636     1.5708     1.4983     0.9708 
  Br  18    1.5515     1.0698     0.5980     1.2024     0.8466     1.3649 
   C  19    0.5979     1.0673     1.5504     2.5720     2.6944     3.2944 
   C  20    3.9671     3.7619     3.1625     1.9822     2.0319     1.5506 

              C  13      C  14      N  15      N  16      C  17     Br  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6001     0.0000 
   N  15    0.9708     1.4983     0.0000 
   N  16    0.9708     1.5709     0.6000     0.0000 
   C  17    0.6000     1.1413     0.9708     0.6000     0.0000 
  Br  18    1.8167     1.7442     1.7502     2.2897     2.3214     0.0000 
   C  19    3.5255     3.1321     3.7967     4.2653     4.1189     2.1098 
   C  20    1.0674     1.4429     1.5506     1.0674     0.5980     2.8726 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    4.5539     0.0000 



ATOMIC CHARGES
   N   1   -0.2088208620
   C   2    0.2014281527
   N   3   -0.2050015876
   C   4    0.1658806891
   C   5    0.0927748114
   C   6    0.1388967036
   N   7   -0.2313903628
   N   8   -0.1609964908
   C   9    0.1405762930
   N  10   -0.2833270667
   C  11    0.1401113797
   C  12    0.0993291990
   C  13    0.0299225801
   C  14    0.1217591843
   N  15   -0.1512055183
   N  16   -0.1528703271
   C  17    0.0797556737
  Br  18   -0.0260198691
   C  19    0.1554415975
   C  20    0.0537558206


BOND ANGLES
   2    1    6  Car  Nar  Car    119.992
   1    2    3  Nar  Car  Nar    119.992
   2    3    4  Car  Nar  Car    120.015
   3    4    5  Nar  Car  Car    119.992
   3    4    7  Nar  Car  Nar    135.015
   5    4    7  Car  Car  Nar    104.993
   4    5    6  Car  Car  Car    119.992
   4    5    9  Car  Car  Car    112.046
   6    5    9  Car  Car  Car    127.962
   1    6    5  Nar  Car  Car    120.015
   5    6   10  Car  Car  Npl    119.992
   1    6   10  Nar  Car  Npl    119.992
   4    7    8  Car  Nar  Nar    108.009
   4    7   19  Car  Nar   C3    125.995
   8    7   19  Nar  Nar   C3    125.996
   7    8    9  Nar  Nar  Car    107.993
   5    9    8  Car  Car  Nar    106.960
   8    9   18  Nar  Car   Br    126.516
   5    9   18  Car  Car   Br    126.524
   6   10   11  Car  Npl   C3    125.995
   6   10   14  Car  Npl   C3    125.995
  11   10   14   C3  Npl   C3    108.010
  10   11   12  Npl   C3  Car    107.998
  11   12   13   C3  Car  Car    107.997
  11   12   15   C3  Car  Nar    144.003
  13   12   15  Car  Car  Nar    108.000
  12   13   14  Car  Car   C3    107.997
  12   13   17  Car  Car  Car    108.000
  14   13   17   C3  Car  Car    144.003
  10   14   13  Npl   C3  Car    107.998
  12   15   16  Car  Nar  Nar    108.003
  15   16   17  Nar  Nar  Car    107.994
  13   17   16  Car  Car  Nar    108.003
  16   17   20  Nar  Car   C3    125.996
  13   17   20  Car  Car   C3    126.002


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