
 CHEMBL472490

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.8239    4.4626    2.0708 C   0  0  0  0  0
    6.7021    4.7443    1.1891 N   0  0  0  0  0
    5.5394    5.1730    1.8474 C   0  0  0  0  0
    5.5327    5.3671    3.1754 N   0  0  0  0  0
    4.3757    5.8008    3.7434 C   0  0  0  0  0
    3.1943    6.0796    3.0789 C   0  0  0  0  0
    3.2244    5.9098    1.6962 C   0  0  0  0  0
    4.4121    5.4438    1.0814 C   0  0  0  0  0
    2.0332    6.2302    1.0198 C   0  0  0  0  0
    0.9213    6.6036    1.6776 N   0  0  0  0  0
    1.0136    6.7178    3.0066 C   0  0  0  0  0
    2.1032    6.4879    3.7449 N   0  0  0  0  0
    1.9924    6.1399   -0.3864 N   0  0  0  0  0
    0.7230    6.5333   -1.0386 C   0  0  0  0  0
    0.4943    8.0657   -0.9921 C   0  0  0  0  0
    1.1722    8.5216   -2.2493 C   0  0  0  0  0
    1.5603    9.8068   -2.5872 C   0  0  0  0  0
    2.1530   10.0109   -3.8342 C   0  0  0  0  0
    2.3362    8.9392   -4.7227 C   0  0  0  0  0
    1.9280    7.6485   -4.3775 C   0  0  0  0  0
    1.3537    7.4535   -3.1331 C   0  0  0  0  0
    0.8127    6.1818   -2.5481 C   0  0  0  0  0
    8.6777    4.1402    1.4663 H   0  0  0  0  0
    7.5921    3.6555    2.7744 H   0  0  0  0  0
    8.1345    5.3565    2.6228 H   0  0  0  0  0
    6.4787    3.9508    0.5951 H   0  0  0  0  0
    4.4258    5.9261    4.8221 H   0  0  0  0  0
    4.4513    5.2933    0.0072 H   0  0  0  0  0
    0.1200    7.0340    3.5348 H   0  0  0  0  0
    2.7733    6.6663   -0.7766 H   0  0  0  0  0
   -0.1059    5.9791   -0.5822 H   0  0  0  0  0
    0.9244    8.5515   -0.1126 H   0  0  0  0  0
   -0.5747    8.2968   -1.0553 H   0  0  0  0  0
    1.4102   10.6366   -1.9038 H   0  0  0  0  0
    2.4724   11.0095   -4.1227 H   0  0  0  0  0
    2.7938    9.1193   -5.6924 H   0  0  0  0  0
    2.0608    6.8241   -5.0707 H   0  0  0  0  0
    1.4691    5.3281   -2.7438 H   0  0  0  0  0
   -0.1832    5.9899   -2.9619 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  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472490

>  <PubChem CID>
44591865

>  <Formula>
C17H17N5

>  <Molecular Weight>
291.358000

>  <IUPAC Name>
4-N-(2,3-dihydro-1H-inden-2-yl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1=NC=C2C(=C1)C(=NC=N2)NC3CC4=CC=CC=C4C3

>  <Isomeric SMILES>
CNC1=NC=C2C(=C1)C(=NC=N2)NC3CC4=CC=CC=C4C3

>  <InChI Std. ID>
InChI=1S/C17H17N5/c1-18-16-8-14-15(9-19-16)20-10-21-17(14)22-13-6-11-4-2-3-5-12(11)7-13/h2-5,8-10,13H,6-7H2,1H3,(H,18,19)(H,20,21,22)

>  <InChI Key>
CFPRFHJCKSKOOT-UHFFFAOYSA-N

