
 CHEMBL3641759

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.0608   -3.6391   -0.5297 C   0  0  0  0  0
    1.9648   -2.2062    0.0077 C   0  0  0  0  0
    0.7006   -1.6103   -0.3054 O   0  0  0  0  0
   -0.4079   -2.3832    0.1966 C   0  0  0  0  0
   -0.3029   -3.8766   -0.2210 C   0  0  0  0  0
    1.0093   -4.5115    0.0154 N   0  0  0  0  0
   -0.6646   -2.0335    1.6494 C   0  0  0  0  0
   -0.3864   -2.8656    2.7319 C   0  0  0  0  0
   -0.6636   -2.4795    4.0488 C   0  0  0  0  0
   -1.2251   -1.2293    4.3378 C   0  0  0  0  0
   -1.4989   -0.3905    3.2557 C   0  0  0  0  0
   -1.2155   -0.7764    1.9389 C   0  0  0  0  0
   -1.5241   -0.9097    5.6685 N   0  0  0  0  0
   -2.1416    0.1863    6.2670 C   0  0  0  0  0
   -2.7445    1.1366    5.5310 N   0  0  0  0  0
   -3.3044    2.1786    6.1790 C   0  0  0  0  0
   -3.2839    2.3068    7.5372 C   0  0  0  0  0
   -2.6634    1.2865    8.2149 C   0  0  0  0  0
   -2.0929    0.2189    7.6113 N   0  0  0  0  0
   -2.6003    1.3994    9.5899 O   0  0  0  0  0
   -2.1878    0.1950   10.2482 C   0  0  0  0  0
   -2.2039    0.3893   11.7549 C   0  0  0  0  0
   -2.0452   -0.7979   12.3866 F   0  0  0  0  0
   -1.2019    1.1992   12.1621 F   0  0  0  0  0
   -3.3706    0.9196   12.1838 F   0  0  0  0  0
   -3.8405    3.3572    8.1520 F   0  0  0  0  0
    0.1709   -4.0696    2.5473 F   0  0  0  0  0
    1.9768   -3.6304   -1.6230 H   0  0  0  0  0
    3.0394   -4.0633   -0.2818 H   0  0  0  0  0
    2.7398   -1.5887   -0.4580 H   0  0  0  0  0
    2.1306   -2.1743    1.0906 H   0  0  0  0  0
   -1.2844   -2.0059   -0.3489 H   0  0  0  0  0
   -1.0871   -4.4681    0.2650 H   0  0  0  0  0
   -0.4932   -3.9402   -1.3008 H   0  0  0  0  0
    1.1345   -4.5782    1.0295 H   0  0  0  0  0
   -0.4310   -3.1823    4.8435 H   0  0  0  0  0
   -1.9310    0.5943    3.4025 H   0  0  0  0  0
   -1.4333   -0.0779    1.1317 H   0  0  0  0  0
   -1.1334   -1.5100    6.3803 H   0  0  0  0  0
   -3.7770    2.9267    5.5525 H   0  0  0  0  0
   -1.1699   -0.0756    9.9432 H   0  0  0  0  0
   -2.8769   -0.6187    9.9918 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  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 40  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 20  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>
CHEMBL3641759

>  <PubChem CID>
68325763

>  <Formula>
C16H15F5N4O2

>  <Molecular Weight>
390.314000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C16H15F5N4O2/c17-11-5-9(1-2-10(11)13-7-22-3-4-26-13)24-15-23-6-12(18)14(25-15)27-8-16(19,20)21/h1-2,5-6,13,22H,3-4,7-8H2,(H,23,24,25)

>  <InChI Key>
ALNGRRMJEIRAFV-UHFFFAOYSA-N

