
 CHEMBL1921996

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.1688    8.9486   -1.0347 C   0  0  0  0  0
    0.6900    8.5303    0.2215 O   0  0  0  0  0
    1.7825    7.7096    0.1832 C   0  0  0  0  0
    2.5825    7.4728   -0.9317 C   0  0  0  0  0
    3.6865    6.6191   -0.8342 C   0  0  0  0  0
    4.0222    6.0021    0.3779 C   0  0  0  0  0
    3.1976    6.2244    1.4838 C   0  0  0  0  0
    2.0971    7.0833    1.3908 C   0  0  0  0  0
    5.1442    5.1620    0.5145 N   0  0  0  0  0
    6.3391    5.1835   -0.2253 C   0  0  0  0  0
    6.8862    6.3817   -0.6334 C   0  0  0  0  0
    8.0664    6.3430   -1.3383 C   0  0  0  0  0
    8.6600    5.1763   -1.6011 N   0  0  0  0  0
    8.0999    4.0492   -1.1362 C   0  0  0  0  0
    6.9537    4.0137   -0.4486 N   0  0  0  0  0
    8.7445    2.8351   -1.3116 N   0  0  0  0  0
   10.1901    2.8730   -1.5239 C   0  0  0  0  0
   10.9526    3.3277   -0.2674 C   0  0  0  0  0
   10.9733    2.2738    0.8372 C   0  0  0  0  0
   11.5160    0.9456    0.3247 C   0  0  0  0  0
   10.7199    0.4485   -0.8765 C   0  0  0  0  0
   10.6715    1.4900   -1.9935 C   0  0  0  0  0
    8.6843    7.5766   -1.6265 N   0  0  0  0  0
   10.0040    7.9044   -1.9780 C   0  0  0  0  0
   10.9613    6.9754   -2.3942 C   0  0  0  0  0
   12.2969    7.3407   -2.6062 C   0  0  0  0  0
   12.7003    8.6490   -2.3455 C   0  0  0  0  0
   11.7641    9.5906   -1.9232 C   0  0  0  0  0
   10.4297    9.2215   -1.7499 C   0  0  0  0  0
   13.1114    6.3266   -3.0312 O   0  0  0  0  0
   14.3235    6.7250   -3.6463 C   0  0  0  0  0
   15.2125    7.0800   -2.6854 F   0  0  0  0  0
   14.8415    5.6354   -4.2688 F   0  0  0  0  0
   -0.7491    9.5132   -0.8453 H   0  0  0  0  0
   -0.0917    8.0873   -1.6598 H   0  0  0  0  0
    0.8670    9.6147   -1.5519 H   0  0  0  0  0
    2.3830    7.9382   -1.8908 H   0  0  0  0  0
    4.2762    6.4353   -1.7289 H   0  0  0  0  0
    3.4257    5.7571    2.4388 H   0  0  0  0  0
    1.4808    7.2652    2.2676 H   0  0  0  0  0
    4.9011    4.2000    0.7325 H   0  0  0  0  0
    6.4268    7.3224   -0.3623 H   0  0  0  0  0
    8.3974    2.1980   -0.6046 H   0  0  0  0  0
   10.4115    3.5669   -2.3445 H   0  0  0  0  0
   10.5405    4.2588    0.1369 H   0  0  0  0  0
   11.9883    3.5520   -0.5539 H   0  0  0  0  0
   11.5950    2.6280    1.6673 H   0  0  0  0  0
    9.9622    2.1312    1.2369 H   0  0  0  0  0
   12.5692    1.0663    0.0417 H   0  0  0  0  0
   11.4842    0.1987    1.1253 H   0  0  0  0  0
   11.1729   -0.4736   -1.2582 H   0  0  0  0  0
    9.7012    0.1938   -0.5616 H   0  0  0  0  0
   11.6818    1.5970   -2.4098 H   0  0  0  0  0
   10.0350    1.1206   -2.8068 H   0  0  0  0  0
    8.0286    8.3358   -1.7523 H   0  0  0  0  0
   10.6771    5.9450   -2.5835 H   0  0  0  0  0
   13.7363    8.9620   -2.4286 H   0  0  0  0  0
   12.0764   10.6072   -1.6990 H   0  0  0  0  0
    9.7272    9.9662   -1.3827 H   0  0  0  0  0
   14.2043    7.5276   -4.3832 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
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 25 56  1  0  0  0
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 28 58  1  0  0  0
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 31 33  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1921996

>  <PubChem CID>
57401221

>  <Formula>
C24H27F2N5O2

>  <Molecular Weight>
455.510000

>  <IUPAC Name>
2-N-cyclohexyl-4-N-[3-(difluoromethoxy)phenyl]-6-N-(4-methoxyphenyl)pyrimidine-2,4,6-triamine

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=CC(=NC(=N2)NC3CCCCC3)NC4=CC(=CC=C4)OC(F)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=CC(=NC(=N2)NC3CCCCC3)NC4=CC(=CC=C4)OC(F)F

>  <InChI Std. ID>
InChI=1S/C24H27F2N5O2/c1-32-19-12-10-17(11-13-19)27-21-15-22(28-18-8-5-9-20(14-18)33-23(25)26)31-24(30-21)29-16-6-3-2-4-7-16/h5,8-16,23H,2-4,6-7H2,1H3,(H3,27,28,29,30,31)

>  <InChI Key>
DZPPHFUVZBBKLH-UHFFFAOYSA-N

