
 CHEMBL3641738

 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.4237   -1.1390   -1.8412 C   0  0  0  0  0
   -2.4374   -2.1318   -1.2137 C   0  0  0  0  0
   -1.1413   -1.5524   -0.9986 O   0  0  0  0  0
   -1.1927   -0.3392   -0.2093 C   0  0  0  0  0
   -2.1939    0.6536   -0.8666 C   0  0  0  0  0
   -3.5516    0.0950   -1.0458 N   0  0  0  0  0
   -1.3878   -0.6299    1.2773 C   0  0  0  0  0
   -1.0055   -1.8696    1.8090 C   0  0  0  0  0
   -1.1891   -2.1651    3.1631 C   0  0  0  0  0
   -1.7128   -1.2204    4.0488 C   0  0  0  0  0
   -2.0418    0.0373    3.5343 C   0  0  0  0  0
   -1.8789    0.3314    2.1725 C   0  0  0  0  0
   -1.9976   -1.5161    5.3853 N   0  0  0  0  0
   -2.3317   -2.7203    5.9940 C   0  0  0  0  0
   -2.4157   -2.7113    7.3364 N   0  0  0  0  0
   -2.7598   -3.8718    7.9402 C   0  0  0  0  0
   -3.0415   -5.0242    7.2558 C   0  0  0  0  0
   -2.9665   -4.9260    5.8897 C   0  0  0  0  0
   -2.6047   -3.8038    5.2466 N   0  0  0  0  0
   -3.2827   -6.0396    5.1388 O   0  0  0  0  0
   -3.5402   -5.7395    3.7549 C   0  0  0  0  0
   -4.8350   -4.9650    3.5040 C   0  0  0  0  0
   -4.6030   -3.7477    2.9657 F   0  0  0  0  0
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   -4.4084   -1.6080   -1.9397 H   0  0  0  0  0
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   -2.8299   -2.5241   -0.2690 H   0  0  0  0  0
   -0.1927    0.1049   -0.2930 H   0  0  0  0  0
   -2.2657    1.5893   -0.3048 H   0  0  0  0  0
   -1.8136    0.9275   -1.8597 H   0  0  0  0  0
   -3.9103   -0.1602   -0.1228 H   0  0  0  0  0
   -0.5724   -2.6334    1.1654 H   0  0  0  0  0
   -0.8931   -3.1483    3.5187 H   0  0  0  0  0
   -2.4581    0.8013    4.1867 H   0  0  0  0  0
   -2.1532    1.3277    1.8363 H   0  0  0  0  0
   -2.0289   -0.7531    6.0439 H   0  0  0  0  0
   -2.8109   -3.8442    9.0232 H   0  0  0  0  0
   -3.6228   -6.7123    3.2566 H   0  0  0  0  0
   -2.6772   -5.2501    3.2850 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 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
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 22 25  1  0  0  0
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 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641738

>  <PubChem CID>
68325802

>  <Formula>
C16H16F4N4O2

>  <Molecular Weight>
372.324000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

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

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

>  <InChI Key>
GCGOMBVXSHFRKN-UHFFFAOYSA-N

