
 CHEMBL423720

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.3976   -0.2850    0.4071 C   0  0  0  0  0
    2.8622   -0.0910    0.1583 C   0  0  0  0  0
    3.2815    1.1787    0.0140 N   0  0  0  0  0
    4.6079    1.2862   -0.1969 C   0  0  0  0  0
    5.4462    0.1920   -0.2721 C   0  0  0  0  0
    4.9521   -1.0969   -0.1318 C   0  0  0  0  0
    3.6246   -1.2071    0.1007 N   0  0  0  0  0
    5.7952   -2.2194   -0.2169 N   0  0  0  0  0
    5.9861   -2.5899   -1.6294 C   0  0  0  0  0
    7.0145   -3.7189   -1.7200 C   0  0  0  0  0
    6.6099   -4.9121   -0.8558 C   0  0  0  0  0
    6.3175   -4.4713    0.5769 C   0  0  0  0  0
    5.2938   -3.3348    0.6025 C   0  0  0  0  0
    6.7146    0.6696   -0.4703 N   0  0  0  0  0
    6.7152    2.0477   -0.5515 C   0  0  0  0  0
    5.3984    2.4472   -0.3783 C   0  0  0  0  0
    7.9490    2.7894   -0.7718 C   0  0  0  0  0
    9.0556    2.0153   -0.9154 N   0  0  0  0  0
   10.2129    2.6876   -1.1211 C   0  0  0  0  0
   10.2730    4.0699   -1.1844 C   0  0  0  0  0
    9.1776    4.8485   -1.0445 N   0  0  0  0  0
    8.0162    4.1770   -0.8364 C   0  0  0  0  0
    1.1461   -1.3481    0.4751 H   0  0  0  0  0
    0.8189    0.1553   -0.4105 H   0  0  0  0  0
    1.1121    0.1996    1.3457 H   0  0  0  0  0
    6.3592   -1.7400   -2.2141 H   0  0  0  0  0
    5.0379   -2.9135   -2.0794 H   0  0  0  0  0
    7.1272   -4.0366   -2.7627 H   0  0  0  0  0
    7.9926   -3.3486   -1.3870 H   0  0  0  0  0
    5.7175   -5.3859   -1.2822 H   0  0  0  0  0
    7.4073   -5.6632   -0.8602 H   0  0  0  0  0
    5.9452   -5.3212    1.1591 H   0  0  0  0  0
    7.2494   -4.1367    1.0500 H   0  0  0  0  0
    4.3295   -3.7063    0.2300 H   0  0  0  0  0
    5.1573   -3.0128    1.6430 H   0  0  0  0  0
    7.5453    0.0957   -0.5408 H   0  0  0  0  0
    5.0261    3.4621   -0.3752 H   0  0  0  0  0
   11.1025    2.0785   -1.2351 H   0  0  0  0  0
   11.2094    4.5904   -1.3503 H   0  0  0  0  0
    7.1373    4.8008   -0.7226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  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
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL423720

>  <PubChem CID>
10520484

>  <Formula>
C16H18N6

>  <Molecular Weight>
294.362000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C16H18N6/c1-11-19-13-9-12(14-10-17-5-6-18-14)21-15(13)16(20-11)22-7-3-2-4-8-22/h5-6,9-10,21H,2-4,7-8H2,1H3

>  <InChI Key>
AFBPXILBVZLAET-UHFFFAOYSA-N

