
 CHEMBL136974

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.4327   -0.3787    0.1583 C   0  0  0  0  0
    2.9064   -0.1404    0.0304 C   0  0  0  0  0
    3.2959    1.1373   -0.1233 N   0  0  0  0  0
    4.6326    1.2867   -0.2020 C   0  0  0  0  0
    5.5099    0.2238   -0.1445 C   0  0  0  0  0
    5.0475   -1.0766   -0.0037 C   0  0  0  0  0
    3.7081   -1.2283    0.0977 N   0  0  0  0  0
    5.9338   -2.1700    0.0451 N   0  0  0  0  0
    6.2523   -2.6032   -1.3270 C   0  0  0  0  0
    7.3052   -3.7123   -1.2751 C   0  0  0  0  0
    6.8479   -4.8734   -0.3943 C   0  0  0  0  0
    6.4272   -4.3737    0.9864 C   0  0  0  0  0
    5.3849   -3.2605    0.8704 C   0  0  0  0  0
    6.7786    0.7374   -0.2295 N   0  0  0  0  0
    6.7461    2.1128   -0.3539 C   0  0  0  0  0
    5.4019    2.4651   -0.3480 C   0  0  0  0  0
    7.9494    2.9381   -0.4714 C   0  0  0  0  0
    7.9158    4.1363   -1.2001 C   0  0  0  0  0
    9.0583    4.9459   -1.3255 C   0  0  0  0  0
   10.2489    4.5405   -0.7059 C   0  0  0  0  0
   10.2940    3.3551    0.0254 C   0  0  0  0  0
    9.1515    2.5608    0.1426 C   0  0  0  0  0
    9.0201    6.2328   -2.1114 C   0  0  0  0  0
    9.3442    7.3161   -1.3519 F   0  0  0  0  0
    9.8989    6.2318   -3.1523 F   0  0  0  0  0
    7.8015    6.5091   -2.6535 F   0  0  0  0  0
    1.2048   -1.4490    0.1491 H   0  0  0  0  0
    0.9023    0.0936   -0.6739 H   0  0  0  0  0
    1.0696    0.0464    1.0985 H   0  0  0  0  0
    6.6596   -1.7723   -1.9166 H   0  0  0  0  0
    5.3527   -2.9681   -1.8413 H   0  0  0  0  0
    7.5140   -4.0744   -2.2879 H   0  0  0  0  0
    8.2434   -3.3062   -0.8766 H   0  0  0  0  0
    6.0025   -5.3838   -0.8718 H   0  0  0  0  0
    7.6543   -5.6081   -0.2959 H   0  0  0  0  0
    6.0212   -5.2040    1.5748 H   0  0  0  0  0
    7.3092   -3.9978    1.5200 H   0  0  0  0  0
    4.4643   -3.6720    0.4345 H   0  0  0  0  0
    5.1521   -2.8946    1.8786 H   0  0  0  0  0
    7.6097    0.1640   -0.2046 H   0  0  0  0  0
    5.0050    3.4683   -0.4192 H   0  0  0  0  0
    6.9916    4.4453   -1.6877 H   0  0  0  0  0
   11.1455    5.1536   -0.7886 H   0  0  0  0  0
   11.2180    3.0517    0.5122 H   0  0  0  0  0
    9.2124    1.6550    0.7406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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  9 31  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136974

>  <PubChem CID>
10668485

>  <Formula>
C19H19F3N4

>  <Molecular Weight>
360.384000

>  <IUPAC Name>
2-methyl-4-piperidin-1-yl-6-[3-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)N3CCCCC3)NC(=C2)C4=CC(=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)N3CCCCC3)NC(=C2)C4=CC(=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H19F3N4/c1-12-23-16-11-15(13-6-5-7-14(10-13)19(20,21)22)25-17(16)18(24-12)26-8-3-2-4-9-26/h5-7,10-11,25H,2-4,8-9H2,1H3

>  <InChI Key>
AJRREJQBCRRFPZ-UHFFFAOYSA-N

