
 CHEMBL3641747

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.9039   -0.2206   -0.2542 C   0  0  0  0  0
    0.6603    0.5042    0.2745 C   0  0  0  0  0
   -0.5449   -0.2475    0.0595 O   0  0  0  0  0
   -0.4790   -1.5836    0.6233 C   0  0  0  0  0
    0.7771   -2.2997    0.0481 C   0  0  0  0  0
    2.0416   -1.5768    0.3016 N   0  0  0  0  0
   -0.6700   -1.5568    2.1346 C   0  0  0  0  0
   -0.2533   -2.5932    2.9719 C   0  0  0  0  0
   -0.4495   -2.5513    4.3554 C   0  0  0  0  0
   -1.0910   -1.4681    4.9630 C   0  0  0  0  0
   -1.5451   -0.4435    4.1311 C   0  0  0  0  0
   -1.3620   -0.4968    2.7426 C   0  0  0  0  0
   -1.1890   -1.4301    6.3562 N   0  0  0  0  0
   -1.3587   -0.3863    7.2594 C   0  0  0  0  0
   -1.3981    0.8947    6.8577 N   0  0  0  0  0
   -1.4916    1.8479    7.8058 C   0  0  0  0  0
   -1.5531    1.5770    9.1489 C   0  0  0  0  0
   -1.5190    0.2417    9.4680 C   0  0  0  0  0
   -1.4173   -0.7446    8.5527 N   0  0  0  0  0
   -1.6429    2.6335   10.1852 C   0  0  0  0  0
   -2.7837    2.5462   10.9214 F   0  0  0  0  0
   -0.6180    2.5754   11.0788 F   0  0  0  0  0
   -1.6223    3.8963    9.6771 F   0  0  0  0  0
    0.3473   -3.6805    2.4723 F   0  0  0  0  0
    1.8509   -0.2931   -1.3474 H   0  0  0  0  0
    2.8011    0.3602   -0.0141 H   0  0  0  0  0
    0.5432    1.4591   -0.2480 H   0  0  0  0  0
    0.7700    0.7322    1.3402 H   0  0  0  0  0
   -1.3579   -2.1079    0.2260 H   0  0  0  0  0
    0.8714   -3.3262    0.4077 H   0  0  0  0  0
    0.6585   -2.3814   -1.0409 H   0  0  0  0  0
    2.1668   -1.5064    1.3128 H   0  0  0  0  0
   -0.0755   -3.3801    4.9498 H   0  0  0  0  0
   -2.0722    0.4130    4.5445 H   0  0  0  0  0
   -1.7600    0.3178    2.1388 H   0  0  0  0  0
   -1.0546   -2.2943    6.8604 H   0  0  0  0  0
   -1.5089    2.8664    7.4242 H   0  0  0  0  0
   -1.5663   -0.0976   10.5007 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
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 16 37  1  0  0  0
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 17 20  1  0  0  0
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 20 23  1  0  0  0
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 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641747

>  <PubChem CID>
68325534

>  <Formula>
C15H14F4N4O

>  <Molecular Weight>
342.298000

>  <IUPAC Name>
N-[3-fluoro-4-[(2S)-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-/m1/s1

>  <InChI Key>
JFCGYXAKVCWCKO-CYBMUJFWSA-N

