
 CHEMBL3342360

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.7814    0.0706    1.8345 C   0  0  0  0  0
    2.6053    0.3911    0.3399 C   0  0  0  0  0
    3.3104   -0.6853   -0.5019 C   0  0  0  0  0
    1.0994    0.3589    0.0088 C   0  0  0  0  0
    3.1427    1.8086    0.0092 C   0  0  0  0  0
    4.5571    1.9479    0.3184 N   0  0  0  0  0
    5.0911    3.2148    0.1109 C   0  0  0  0  0
    4.3099    4.2937    0.2310 N   0  0  0  0  0
    4.8886    5.5030    0.0788 C   0  0  0  0  0
    6.2380    5.6228   -0.1755 C   0  0  0  0  0
    6.9621    4.4657   -0.3488 C   0  0  0  0  0
    6.3931    3.2592   -0.2040 N   0  0  0  0  0
    8.3250    4.4806   -0.6366 N   0  0  0  0  0
    8.8121    5.5070   -1.5417 C   0  0  0  0  0
   10.2831    5.3259   -1.7727 C   0  0  0  0  0
   11.2113    6.5134   -1.6539 C   0  0  0  0  0
   11.2721    5.4116   -0.6353 C   0  0  0  0  0
    4.0108    6.6927    0.1516 C   0  0  0  0  0
    2.6491    6.6069    0.4407 C   0  0  0  0  0
    1.8737    7.7654    0.4418 C   0  0  0  0  0
    2.4710    8.9868    0.1572 C   0  0  0  0  0
    3.8259    8.9992   -0.1133 C   0  0  0  0  0
    4.5993    7.8928   -0.1236 N   0  0  0  0  0
    2.2836    0.8198    2.4604 H   0  0  0  0  0
    3.8382    0.0427    2.1207 H   0  0  0  0  0
    2.3497   -0.9064    2.0811 H   0  0  0  0  0
    4.3723   -0.7686   -0.2488 H   0  0  0  0  0
    3.2345   -0.4616   -1.5717 H   0  0  0  0  0
    2.8601   -1.6711   -0.3363 H   0  0  0  0  0
    0.5486    1.1037    0.5947 H   0  0  0  0  0
    0.6642   -0.6227    0.2284 H   0  0  0  0  0
    0.9228    0.5715   -1.0516 H   0  0  0  0  0
    2.5577    2.5358    0.5886 H   0  0  0  0  0
    2.9750    2.0249   -1.0544 H   0  0  0  0  0
    5.1906    1.2970   -0.1307 H   0  0  0  0  0
    6.6933    6.5993   -0.2505 H   0  0  0  0  0
    8.6115    3.5311   -0.8577 H   0  0  0  0  0
    8.6434    6.5043   -1.1204 H   0  0  0  0  0
    8.2891    5.4564   -2.5044 H   0  0  0  0  0
   10.4828    4.6030   -2.5548 H   0  0  0  0  0
   10.8119    7.4685   -1.3287 H   0  0  0  0  0
   12.0259    6.5981   -2.3639 H   0  0  0  0  0
   12.1276    4.7465   -0.6575 H   0  0  0  0  0
   10.8904    5.6085    0.3607 H   0  0  0  0  0
    2.1894    5.6457    0.6551 H   0  0  0  0  0
    0.8117    7.7106    0.6582 H   0  0  0  0  0
    1.8952    9.9043    0.1452 H   0  0  0  0  0
    4.3437    9.9266   -0.3404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
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 17 43  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  2  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342360

>  <PubChem CID>
118716403

>  <Formula>
C18H25N5

>  <Molecular Weight>
311.433000

>  <IUPAC Name>
4-N-(cyclopropylmethyl)-2-N-(2,2-dimethylpropyl)-6-pyridin-2-ylpyrimidine-2,4-diamine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)CNC1=NC(=CC(=N1)NCC2CC2)C3=CC=CC=N3

>  <Isomeric SMILES>
CC(C)(C)CNC1=NC(=CC(=N1)NCC2CC2)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H25N5/c1-18(2,3)12-21-17-22-15(14-6-4-5-9-19-14)10-16(23-17)20-11-13-7-8-13/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H2,20,21,22,23)

>  <InChI Key>
SRPSFDVABNXXLS-UHFFFAOYSA-N

