
 CHEMBL1921997

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.9246    8.5392    6.1255 C   0  0  0  0  0
    2.1804    7.8145    5.1539 O   0  0  0  0  0
    2.8951    7.1889    4.1709 C   0  0  0  0  0
    4.2781    7.2320    4.0095 C   0  0  0  0  0
    4.8854    6.5448    2.9510 C   0  0  0  0  0
    4.1235    5.8174    2.0301 C   0  0  0  0  0
    2.7391    5.7573    2.2165 C   0  0  0  0  0
    2.1305    6.4457    3.2705 C   0  0  0  0  0
    4.6952    5.1043    0.9581 N   0  0  0  0  0
    5.9229    5.3304    0.3159 C   0  0  0  0  0
    6.3597    6.6067    0.0352 C   0  0  0  0  0
    7.5684    6.7343   -0.6150 C   0  0  0  0  0
    8.2679    5.6522   -0.9773 N   0  0  0  0  0
    7.7652    4.4490   -0.7057 C   0  0  0  0  0
    6.6097    4.2420   -0.0653 N   0  0  0  0  0
    8.5166    3.4005   -1.2007 N   0  0  0  0  0
    7.8130    2.2492   -1.7561 C   0  0  0  0  0
    6.8236    2.6213   -2.8749 C   0  0  0  0  0
    7.5139    3.1366   -4.1355 C   0  0  0  0  0
    8.5406    2.1367   -4.6533 C   0  0  0  0  0
    9.5485    1.7479   -3.5766 C   0  0  0  0  0
    8.8627    1.2588   -2.2962 C   0  0  0  0  0
    8.0352    8.0369   -0.9245 N   0  0  0  0  0
    9.1770    8.3630   -1.6921 C   0  0  0  0  0
    9.8933    9.5293   -1.3965 C   0  0  0  0  0
   11.0462    9.8600   -2.1148 C   0  0  0  0  0
   11.5007    9.0420   -3.1513 C   0  0  0  0  0
   10.7399    7.9369   -3.5215 C   0  0  0  0  0
    9.5849    7.6080   -2.7975 C   0  0  0  0  0
   12.6780    9.4345   -3.7145 O   0  0  0  0  0
   13.4268    8.4447   -4.4038 C   0  0  0  0  0
   12.9517    8.2823   -5.6564 F   0  0  0  0  0
   14.7105    8.8618   -4.4895 F   0  0  0  0  0
   13.4218    7.2553   -3.7639 F   0  0  0  0  0
    2.2166    8.9533    6.8496 H   0  0  0  0  0
    3.4609    9.3767    5.6672 H   0  0  0  0  0
    3.6103    7.8809    6.6698 H   0  0  0  0  0
    4.9179    7.7836    4.6903 H   0  0  0  0  0
    5.9693    6.5720    2.8727 H   0  0  0  0  0
    2.1195    5.1906    1.5258 H   0  0  0  0  0
    1.0505    6.4015    3.3890 H   0  0  0  0  0
    4.5776    4.0992    1.0619 H   0  0  0  0  0
    5.7666    7.4730    0.2927 H   0  0  0  0  0
    9.2006    3.8350   -1.8122 H   0  0  0  0  0
    7.2653    1.7499   -0.9465 H   0  0  0  0  0
    6.0928    3.3639   -2.5370 H   0  0  0  0  0
    6.2435    1.7261   -3.1355 H   0  0  0  0  0
    6.7623    3.3238   -4.9112 H   0  0  0  0  0
    8.0012    4.0968   -3.9305 H   0  0  0  0  0
    8.0237    1.2364   -5.0079 H   0  0  0  0  0
    9.0659    2.5621   -5.5164 H   0  0  0  0  0
   10.2078    0.9617   -3.9612 H   0  0  0  0  0
   10.1901    2.6083   -3.3522 H   0  0  0  0  0
    8.3705    0.3010   -2.5081 H   0  0  0  0  0
    9.6265    1.0598   -1.5338 H   0  0  0  0  0
    7.9529    8.6278   -0.1040 H   0  0  0  0  0
    9.5835   10.1792   -0.5829 H   0  0  0  0  0
   11.6080   10.7512   -1.8431 H   0  0  0  0  0
   11.0126    7.3015   -4.3603 H   0  0  0  0  0
    9.0126    6.7374   -3.1056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 43  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
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
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 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1921997

>  <PubChem CID>
57392517

>  <Formula>
C24H26F3N5O2

>  <Molecular Weight>
473.500000

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

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C24H26F3N5O2/c1-33-19-11-7-17(8-12-19)28-21-15-22(32-23(31-21)30-16-5-3-2-4-6-16)29-18-9-13-20(14-10-18)34-24(25,26)27/h7-16H,2-6H2,1H3,(H3,28,29,30,31,32)

>  <InChI Key>
JGQRXQSWNBCFIU-UHFFFAOYSA-N

