
 CHEMBL3647020

 84 89  0  0  0  0  0  0  0  0999 V2000
    1.3194    0.8226    2.3569 C   0  0  0  0  0
    2.4790    0.4005    1.4977 C   0  0  0  0  0
    3.0280    1.1862    0.4640 C   0  0  0  0  0
    4.0733    0.6191   -0.3054 C   0  0  0  0  0
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    4.0400   -1.4100    0.9689 C   0  0  0  0  0
    3.0145   -0.8794    1.7497 C   0  0  0  0  0
    5.6778   -1.2799   -0.9362 C   0  0  0  0  0
    5.5580   -0.9539   -2.4286 C   0  0  0  0  0
    7.0506   -0.8687   -0.4027 C   0  0  0  0  0
    2.6258    2.4818    0.0994 N   0  0  0  0  0
    2.1772    3.4286    1.1144 C   0  0  0  0  0
    2.3658    4.8338    0.5667 C   0  0  0  0  0
    1.7388    4.9950   -0.7925 C   0  0  0  0  0
    1.5083    3.9030   -1.6253 C   0  0  0  0  0
    1.8310    2.5085   -1.1467 C   0  0  0  0  0
    0.9877    4.1892   -2.8912 C   0  0  0  0  0
    0.8731    5.4813   -3.2894 N   0  0  0  0  0
    1.1609    6.4812   -2.4329 C   0  0  0  0  0
    1.5259    6.2717   -1.1673 N   0  0  0  0  0
    1.0323    7.8749   -2.8933 C   0  0  0  0  0
   -0.0246    8.3625   -3.7485 C   0  0  0  0  0
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    0.7335   10.7486   -3.8190 C   0  0  0  0  0
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    2.7466   11.0866   -2.4615 N   0  0  0  0  0
    3.4862   10.2364   -1.7489 N   0  0  0  0  0
    3.0728    8.9319   -1.7886 C   0  0  0  0  0
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    3.8779    7.9084   -1.0816 C   0  0  0  0  0
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    0.6136    3.2126   -3.8121 N   0  0  0  0  0
    0.0659    3.6358   -5.1174 C   0  0  0  0  0
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   -2.6819    0.1105   -5.2787 C   0  0  0  0  0
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   -2.6704    3.8669   -3.6319 C   0  0  0  0  0
   -2.9057    4.4712   -5.9455 C   0  0  0  0  0
    0.4941    1.1875    1.7386 H   0  0  0  0  0
    1.6281    1.5849    3.0775 H   0  0  0  0  0
    0.9188   -0.0195    2.9329 H   0  0  0  0  0
    4.5140    1.2329   -1.0892 H   0  0  0  0  0
    4.4135   -2.4066    1.1933 H   0  0  0  0  0
    2.6161   -1.4888    2.5591 H   0  0  0  0  0
    5.6014   -2.3732   -0.8568 H   0  0  0  0  0
    5.7396    0.1060   -2.6356 H   0  0  0  0  0
    4.5623   -1.2081   -2.8085 H   0  0  0  0  0
    6.2922   -1.5281   -3.0046 H   0  0  0  0  0
    7.1937    0.2163   -0.4521 H   0  0  0  0  0
    7.8496   -1.3425   -0.9832 H   0  0  0  0  0
    7.1734   -1.1736    0.6426 H   0  0  0  0  0
    2.7667    3.3353    2.0338 H   0  0  0  0  0
    1.1189    3.2785    1.3559 H   0  0  0  0  0
    3.4367    5.0527    0.4705 H   0  0  0  0  0
    1.9381    5.5623    1.2648 H   0  0  0  0  0
    0.8945    1.9734   -0.9541 H   0  0  0  0  0
    2.3904    2.0012   -1.9412 H   0  0  0  0  0
   -0.9674    9.9946   -4.8567 H   0  0  0  0  0
    0.6296   11.7724   -4.1509 H   0  0  0  0  0
    4.2916   10.6112   -1.2603 H   0  0  0  0  0
    4.8874    8.2778   -0.8678 H   0  0  0  0  0
    3.9963    7.0051   -1.6857 H   0  0  0  0  0
    3.4222    7.6592   -0.1189 H   0  0  0  0  0
   -1.9535    7.9754   -4.6634 H   0  0  0  0  0
   -1.4842    6.8061   -3.4474 H   0  0  0  0  0
   -0.6875    6.8162   -5.0637 H   0  0  0  0  0
    0.8043    3.3752   -5.8867 H   0  0  0  0  0
   -0.1289    4.7023   -5.2271 H   0  0  0  0  0
   -1.2822    2.5535   -6.4214 H   0  0  0  0  0
   -0.2017    0.8863   -5.2549 H   0  0  0  0  0
   -0.7002    2.1129   -2.5318 H   0  0  0  0  0
    0.6796    1.1905   -3.1520 H   0  0  0  0  0
   -3.4678   -0.5287   -4.8670 H   0  0  0  0  0
   -2.0249   -0.5048   -5.9006 H   0  0  0  0  0
   -3.1570    0.8837   -5.8877 H   0  0  0  0  0
   -2.6252    3.0305   -2.9303 H   0  0  0  0  0
   -3.6526    4.3255   -3.4676 H   0  0  0  0  0
   -1.9143    4.6037   -3.3554 H   0  0  0  0  0
   -2.9378    4.0870   -6.9708 H   0  0  0  0  0
   -2.2155    5.3172   -5.9185 H   0  0  0  0  0
   -3.9118    4.8482   -5.7283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 11  1  0  0  0
  4  5  2  0  0  0
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  5  8  1  0  0  0
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  8 10  1  0  0  0
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  8 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3647020

>  <PubChem CID>
122196638

>  <Formula>
C33H43N7O

>  <Molecular Weight>
553.755000

>  <IUPAC Name>
(3S)-1-[2-(3,5-dimethyl-2H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4-methoxy-N,N-dimethylpyrrolidin-3-amine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=NC(=N3)C4=C(C=CC5=NNC(=C54)C)C)N6CC(C(C6)OC)N(C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=NC(=N3)C4=C(C=CC5=NNC(=C54)C)C)N6C[C@@H](C(C6)OC)N(C)C

>  <InChI Std. ID>
InChI=1S/C33H43N7O/c1-19(2)23-11-9-20(3)27(15-23)39-14-13-25-24(16-39)33(40-17-28(38(6)7)29(18-40)41-8)35-32(34-25)30-21(4)10-12-26-31(30)22(5)36-37-26/h9-12,15,19,28-29H,13-14,16-18H2,1-8H3,(H,36,37)/t28-,29?/m0/s1

>  <InChI Key>
CHAJUOPMJHESDM-XLTVJXRZSA-N

