
 CHEMBL137360

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.1976   -1.5866   -0.1055 C   0  0  0  0  0
    2.4527   -0.7216   -0.2562 C   0  0  0  0  0
    3.6260   -1.5130   -0.8569 C   0  0  0  0  0
    3.4421   -1.7857   -2.3587 C   0  0  0  0  0
    3.1268   -0.4831   -3.1117 C   0  0  0  0  0
    1.9502    0.1598   -2.5008 N   0  0  0  0  0
    2.1738    0.5372   -1.0942 C   0  0  0  0  0
    1.5704    1.2738   -3.2730 C   0  0  0  0  0
    1.9807    2.5287   -2.9825 N   0  0  0  0  0
    1.5933    3.5556   -3.7739 C   0  0  0  0  0
    0.8034    3.4822   -4.8598 N   0  0  0  0  0
    0.3799    2.2322   -5.1335 C   0  0  0  0  0
    0.7381    1.1380   -4.3741 C   0  0  0  0  0
    0.1183    0.0429   -4.9186 N   0  0  0  0  0
   -0.6218    0.3989   -6.0287 C   0  0  0  0  0
   -0.4593    1.7701   -6.1745 C   0  0  0  0  0
   -1.3773   -0.5665   -6.8306 C   0  0  0  0  0
   -1.5519   -0.3591   -8.2058 C   0  0  0  0  0
   -2.2648   -1.2762   -8.9830 C   0  0  0  0  0
   -2.8153   -2.4112   -8.3934 C   0  0  0  0  0
   -2.6563   -2.6280   -7.0269 C   0  0  0  0  0
   -1.9428   -1.7107   -6.2497 C   0  0  0  0  0
    2.0812    4.9207   -3.3951 C   0  0  0  0  0
    4.6850   -2.4578   -2.9394 C   0  0  0  0  0
    0.4004   -1.0215    0.3893 H   0  0  0  0  0
    1.4089   -2.4688    0.5081 H   0  0  0  0  0
    0.8110   -1.9316   -1.0692 H   0  0  0  0  0
    2.7431   -0.4005    0.7526 H   0  0  0  0  0
    3.7601   -2.4579   -0.3162 H   0  0  0  0  0
    4.5477   -0.9349   -0.7061 H   0  0  0  0  0
    2.5984   -2.4761   -2.4876 H   0  0  0  0  0
    3.9940    0.1917   -3.0859 H   0  0  0  0  0
    2.9320   -0.7292   -4.1640 H   0  0  0  0  0
    3.0300    1.2200   -1.0020 H   0  0  0  0  0
    1.2916    1.0509   -0.6898 H   0  0  0  0  0
    0.2138   -0.8903   -4.5456 H   0  0  0  0  0
   -0.9086    2.3863   -6.9409 H   0  0  0  0  0
   -1.1243    0.5154   -8.6906 H   0  0  0  0  0
   -2.3883   -1.1020  -10.0489 H   0  0  0  0  0
   -3.3713   -3.1235   -8.9974 H   0  0  0  0  0
   -3.0935   -3.5083   -6.5625 H   0  0  0  0  0
   -1.8561   -1.8960   -5.1824 H   0  0  0  0  0
    2.8251    4.8647   -2.5946 H   0  0  0  0  0
    1.2418    5.5307   -3.0484 H   0  0  0  0  0
    2.5417    5.4081   -4.2595 H   0  0  0  0  0
    5.5662   -1.8138   -2.8482 H   0  0  0  0  0
    4.5418   -2.6872   -4.0005 H   0  0  0  0  0
    4.8969   -3.3978   -2.4188 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137360

>  <PubChem CID>
10805667

>  <Formula>
C20H24N4

>  <Molecular Weight>
320.440000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CC(CN(C1)C2=NC(=NC3=C2NC(=C3)C4=CC=CC=C4)C)C

>  <Isomeric SMILES>
CC1CC(CN(C1)C2=NC(=NC3=C2NC(=C3)C4=CC=CC=C4)C)C

>  <InChI Std. ID>
InChI=1S/C20H24N4/c1-13-9-14(2)12-24(11-13)20-19-18(21-15(3)22-20)10-17(23-19)16-7-5-4-6-8-16/h4-8,10,13-14,23H,9,11-12H2,1-3H3

>  <InChI Key>
BPCWXXWAKKDEIR-UHFFFAOYSA-N

