
 CHEMBL3641746

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.7765   -0.0284   -0.6589 C   0  0  0  0  0
    0.5859    0.7392   -0.0733 C   0  0  0  0  0
   -0.6594    0.0556   -0.2847 O   0  0  0  0  0
   -0.6503   -1.2995    0.2351 C   0  0  0  0  0
    0.5602   -2.0601   -0.3783 C   0  0  0  0  0
    1.8627   -1.4025   -0.1380 N   0  0  0  0  0
   -0.8298   -1.3166    1.7475 C   0  0  0  0  0
   -0.4933   -2.4122    2.5439 C   0  0  0  0  0
   -0.7118   -2.4200    3.9269 C   0  0  0  0  0
   -1.3001   -1.3283    4.5762 C   0  0  0  0  0
   -1.6669   -0.2418    3.7804 C   0  0  0  0  0
   -1.4526   -0.2394    2.3954 C   0  0  0  0  0
   -1.4947   -1.3809    5.9602 N   0  0  0  0  0
   -2.0307   -0.4853    6.8822 C   0  0  0  0  0
   -2.4628    0.7306    6.5189 N   0  0  0  0  0
   -2.9684    1.5358    7.4717 C   0  0  0  0  0
   -3.0626    1.1768    8.7917 C   0  0  0  0  0
   -2.5963   -0.0822    9.0777 C   0  0  0  0  0
   -2.0813   -0.9210    8.1529 N   0  0  0  0  0
   -3.6219    2.0740    9.8312 C   0  0  0  0  0
   -4.7022    1.5358   10.4584 F   0  0  0  0  0
   -2.7232    2.3573   10.8134 F   0  0  0  0  0
   -4.0337    3.2767    9.3457 F   0  0  0  0  0
    0.0303   -3.5189    2.0010 F   0  0  0  0  0
    1.6864   -0.0705   -1.7510 H   0  0  0  0  0
    2.7074    0.5021   -0.4327 H   0  0  0  0  0
    0.5049    1.7172   -0.5590 H   0  0  0  0  0
    0.7320    0.9226    0.9969 H   0  0  0  0  0
   -1.5582   -1.7661   -0.1689 H   0  0  0  0  0
    0.6142   -3.0971   -0.0410 H   0  0  0  0  0
    0.4162   -2.1131   -1.4661 H   0  0  0  0  0
    2.0135   -1.3629    0.8710 H   0  0  0  0  0
   -0.4208   -3.3064    4.4835 H   0  0  0  0  0
   -2.1421    0.6346    4.2099 H   0  0  0  0  0
   -1.7853    0.6281    1.8264 H   0  0  0  0  0
   -1.2260   -2.2293    6.4385 H   0  0  0  0  0
   -3.3023    2.5072    7.1146 H   0  0  0  0  0
   -2.6181   -0.4797   10.0910 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  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 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641746

>  <PubChem CID>
68325671

>  <Formula>
C15H14F4N4O

>  <Molecular Weight>
342.298000

>  <IUPAC Name>
N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
C1CO[C@@H](CN1)C2=C(C=C(C=C2)NC3=NC=C(C=N3)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C15H14F4N4O/c16-12-5-10(1-2-11(12)13-8-20-3-4-24-13)23-14-21-6-9(7-22-14)15(17,18)19/h1-2,5-7,13,20H,3-4,8H2,(H,21,22,23)/t13-/m0/s1

>  <InChI Key>
JFCGYXAKVCWCKO-ZDUSSCGKSA-N

