
 CHEMBL3342379

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.9561    0.9488    0.2252 C   0  0  0  0  0
    2.3246    0.9822    0.8579 C   0  0  0  0  0
    2.4781    0.7014    2.0399 O   0  0  0  0  0
    3.3099    1.3231   -0.0514 N   0  0  0  0  0
    4.6937    1.4439    0.1911 C   0  0  0  0  0
    5.2880    1.2498    1.4360 C   0  0  0  0  0
    6.6682    1.3892    1.5777 C   0  0  0  0  0
    7.4914    1.7326    0.5019 C   0  0  0  0  0
    6.8931    1.9051   -0.7517 C   0  0  0  0  0
    5.5077    1.7729   -0.9013 C   0  0  0  0  0
    8.9835    1.7959    0.7170 C   0  0  0  0  0
    9.6308    2.6675   -0.2594 N   0  0  0  0  0
   11.0122    2.8142   -0.1217 C   0  0  0  0  0
   11.4747    4.0676   -0.1982 N   0  0  0  0  0
   12.7975    4.2523   -0.0976 C   0  0  0  0  0
   13.6794    3.2707    0.1136 N   0  0  0  0  0
   13.2031    2.0061    0.1725 C   0  0  0  0  0
   11.8555    1.7407    0.0318 C   0  0  0  0  0
   14.1835    0.9207    0.4106 C   0  0  0  0  0
   15.5510    1.1600    0.5527 C   0  0  0  0  0
   16.4134    0.0919    0.7970 C   0  0  0  0  0
   15.8974   -1.1931    0.8926 C   0  0  0  0  0
   14.5340   -1.3582    0.7397 C   0  0  0  0  0
   13.6756   -0.3416    0.5055 N   0  0  0  0  0
   13.3433    5.5228   -0.2126 N   0  0  0  0  0
   12.4886    6.6046    0.2155 C   0  0  0  0  0
    7.2146    1.1725    2.7835 F   0  0  0  0  0
    0.8136    1.8129   -0.4300 H   0  0  0  0  0
    0.1918    0.9836    1.0070 H   0  0  0  0  0
    0.8434    0.0257   -0.3493 H   0  0  0  0  0
    3.0088    1.4942   -1.0032 H   0  0  0  0  0
    4.7184    0.9831    2.3189 H   0  0  0  0  0
    7.5021    2.1354   -1.6246 H   0  0  0  0  0
    5.0808    1.9211   -1.8905 H   0  0  0  0  0
    9.3572    0.7684    0.6366 H   0  0  0  0  0
    9.1948    2.1669    1.7279 H   0  0  0  0  0
    9.2537    3.6138   -0.2552 H   0  0  0  0  0
   11.4879    0.7238    0.0449 H   0  0  0  0  0
   15.9463    2.1687    0.4780 H   0  0  0  0  0
   17.4793    0.2666    0.9121 H   0  0  0  0  0
   16.5409   -2.0445    1.0824 H   0  0  0  0  0
   14.0783   -2.3423    0.8043 H   0  0  0  0  0
   14.2632    5.4858    0.2097 H   0  0  0  0  0
   11.6030    6.6966   -0.4228 H   0  0  0  0  0
   13.0397    7.5477    0.1406 H   0  0  0  0  0
   12.1754    6.4842    1.2582 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342379

>  <PubChem CID>
118716420

>  <Formula>
C19H19FN6O

>  <Molecular Weight>
366.400000

>  <IUPAC Name>
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC1=CC(=C(C=C1)CNC2=NC(=NC(=C2)C3=CC=CC=N3)NC)F

>  <Isomeric SMILES>
CC(=O)NC1=CC(=C(C=C1)CNC2=NC(=NC(=C2)C3=CC=CC=N3)NC)F

>  <InChI Std. ID>
InChI=1S/C19H19FN6O/c1-12(27)24-14-7-6-13(15(20)9-14)11-23-18-10-17(25-19(21-2)26-18)16-5-3-4-8-22-16/h3-10H,11H2,1-2H3,(H,24,27)(H2,21,23,25,26)

>  <InChI Key>
HHYRNIOVCYHYQO-UHFFFAOYSA-N

