
 CHEMBL3641757

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.0229    0.8631   -1.0304 C   0  0  0  0  0
   -0.3928    1.2009   -0.5543 C   0  0  0  0  0
   -1.3047    0.0988   -0.6549 O   0  0  0  0  0
   -0.8210   -1.1230   -0.0535 C   0  0  0  0  0
    0.6360   -1.4247   -0.5224 C   0  0  0  0  0
    1.5740   -0.3009   -0.3233 N   0  0  0  0  0
   -1.0471   -1.1869    1.4494 C   0  0  0  0  0
   -0.6645   -2.3304    2.1519 C   0  0  0  0  0
   -0.8406   -2.4482    3.5287 C   0  0  0  0  0
   -1.4412   -1.4335    4.2740 C   0  0  0  0  0
   -1.8697   -0.2984    3.5720 C   0  0  0  0  0
   -1.6952   -0.1839    2.1819 C   0  0  0  0  0
   -1.6125   -1.4905    5.6626 N   0  0  0  0  0
   -1.2772   -2.4602    6.6061 C   0  0  0  0  0
   -1.7163   -2.2561    7.8570 N   0  0  0  0  0
   -1.4191   -3.2072    8.7768 C   0  0  0  0  0
   -0.7012   -4.3531    8.5097 C   0  0  0  0  0
   -0.2867   -4.4541    7.2059 C   0  0  0  0  0
   -0.5574   -3.5363    6.2594 N   0  0  0  0  0
   -0.4792   -5.2338    9.5213 O   0  0  0  0  0
    0.2037   -6.4470    9.1625 C   0  0  0  0  0
    0.3783   -7.3858   10.3541 C   0  0  0  0  0
   -0.1308   -8.6089   10.0752 F   0  0  0  0  0
    1.6903   -7.5541   10.6426 F   0  0  0  0  0
   -0.2312   -6.9371   11.4704 F   0  0  0  0  0
   -0.1367   -3.3766    1.4999 F   0  0  0  0  0
    1.0162    0.6555   -2.1070 H   0  0  0  0  0
    1.6808    1.7242   -0.8724 H   0  0  0  0  0
   -0.8000    2.0100   -1.1694 H   0  0  0  0  0
   -0.3672    1.5665    0.4770 H   0  0  0  0  0
   -1.4622   -1.9090   -0.4743 H   0  0  0  0  0
    1.0564   -2.3087   -0.0369 H   0  0  0  0  0
    0.6149   -1.6542   -1.5958 H   0  0  0  0  0
    1.6100   -0.0943    0.6766 H   0  0  0  0  0
   -0.5018   -3.3717    3.9814 H   0  0  0  0  0
   -2.3588    0.5176    4.1000 H   0  0  0  0  0
   -2.0852    0.7015    1.6853 H   0  0  0  0  0
   -2.1548   -0.7607    6.1019 H   0  0  0  0  0
   -1.7984   -3.0106    9.7756 H   0  0  0  0  0
    0.2948   -5.2892    6.8329 H   0  0  0  0  0
    1.1960   -6.2019    8.7658 H   0  0  0  0  0
   -0.3711   -6.9706    8.3879 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  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 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641757

>  <PubChem CID>
68325751

>  <Formula>
C16H16F4N4O2

>  <Molecular Weight>
372.324000

>  <IUPAC Name>
N-(3-fluoro-4-morpholin-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1COC(CN1)C2=C(C=C(C=C2)NC3=NC=C(C=N3)OCC(F)(F)F)F

>  <Isomeric SMILES>
C1COC(CN1)C2=C(C=C(C=C2)NC3=NC=C(C=N3)OCC(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C16H16F4N4O2/c17-13-5-10(1-2-12(13)14-8-21-3-4-25-14)24-15-22-6-11(7-23-15)26-9-16(18,19)20/h1-2,5-7,14,21H,3-4,8-9H2,(H,22,23,24)

>  <InChI Key>
ANRRNDVWLJQNIX-UHFFFAOYSA-N

