
 CHEMBL1922006

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.4829    8.9803    0.3246 C   0  0  0  0  0
    1.1973    8.4996   -0.8074 O   0  0  0  0  0
    2.2112    7.6221   -0.5434 C   0  0  0  0  0
    3.2089    7.5617   -1.5125 C   0  0  0  0  0
    4.3037    6.7077   -1.3544 C   0  0  0  0  0
    4.4057    5.8675   -0.2398 C   0  0  0  0  0
    3.3842    5.9189    0.7170 C   0  0  0  0  0
    2.2962    6.7905    0.5732 C   0  0  0  0  0
    5.4871    4.9921   -0.0364 N   0  0  0  0  0
    6.7271    4.9863   -0.6803 C   0  0  0  0  0
    7.3114    6.1488   -1.0089 N   0  0  0  0  0
    8.4885    6.1467   -1.6517 C   0  0  0  0  0
    9.0506    4.9406   -2.0012 C   0  0  0  0  0
    8.4479    3.7814   -1.5496 C   0  0  0  0  0
    7.2807    3.7886   -0.8953 N   0  0  0  0  0
    9.0470    2.5292   -1.7845 N   0  0  0  0  0
   10.4180    2.2093   -1.6774 C   0  0  0  0  0
   10.9051    1.0864   -2.3558 C   0  0  0  0  0
   12.2550    0.7184   -2.2816 C   0  0  0  0  0
   13.1374    1.5031   -1.5400 C   0  0  0  0  0
   12.6600    2.6042   -0.8288 C   0  0  0  0  0
   11.3078    2.9426   -0.8836 C   0  0  0  0  0
   12.5705   -0.4149   -2.9749 O   0  0  0  0  0
   13.8284   -1.0150   -2.7165 C   0  0  0  0  0
   13.8291   -2.2596   -3.2435 F   0  0  0  0  0
   14.8208   -0.3085   -3.2980 F   0  0  0  0  0
   14.0717   -1.1260   -1.3924 F   0  0  0  0  0
    9.0993    7.3805   -1.9798 N   0  0  0  0  0
   10.5717    7.3956   -1.9399 C   0  0  0  0  0
   11.1151    8.7225   -2.4662 C   0  0  0  0  0
   10.5186    9.9021   -1.7137 C   0  0  0  0  0
    8.9991    9.8499   -1.7920 C   0  0  0  0  0
    8.4542    8.5152   -1.2859 C   0  0  0  0  0
   -0.1720    9.7887   -0.0149 H   0  0  0  0  0
    1.1633    9.3948    1.0765 H   0  0  0  0  0
   -0.1509    8.1983    0.7536 H   0  0  0  0  0
    3.1453    8.1924   -2.3958 H   0  0  0  0  0
    5.0655    6.6986   -2.1297 H   0  0  0  0  0
    3.4387    5.2877    1.6015 H   0  0  0  0  0
    1.5306    6.7892    1.3404 H   0  0  0  0  0
    5.2109    4.0358    0.1412 H   0  0  0  0  0
    9.9467    4.8711   -2.5989 H   0  0  0  0  0
    8.4546    1.8149   -1.3683 H   0  0  0  0  0
   10.2254    0.4933   -2.9645 H   0  0  0  0  0
   14.1997    1.2838   -1.4797 H   0  0  0  0  0
   13.3402    3.1965   -0.2212 H   0  0  0  0  0
   10.9601    3.7839   -0.2891 H   0  0  0  0  0
   11.0051    6.6174   -2.5758 H   0  0  0  0  0
   10.9230    7.2266   -0.9137 H   0  0  0  0  0
   12.2070    8.7361   -2.3761 H   0  0  0  0  0
   10.8793    8.8159   -3.5341 H   0  0  0  0  0
   10.8407    9.8760   -0.6657 H   0  0  0  0  0
   10.8833   10.8419   -2.1424 H   0  0  0  0  0
    8.5705   10.6691   -1.2037 H   0  0  0  0  0
    8.6847   10.0007   -2.8322 H   0  0  0  0  0
    8.6246    8.4393   -0.2032 H   0  0  0  0  0
    7.3711    8.5252   -1.4618 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
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 31 32  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922006

>  <PubChem CID>
54764328

>  <Formula>
C23H24F3N5O2

>  <Molecular Weight>
459.473000

>  <IUPAC Name>
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=CC=C3)OC(F)(F)F)N4CCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=CC=C3)OC(F)(F)F)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C23H24F3N5O2/c1-32-18-10-8-16(9-11-18)28-22-29-20(15-21(30-22)31-12-3-2-4-13-31)27-17-6-5-7-19(14-17)33-23(24,25)26/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,29,30)

>  <InChI Key>
KQELADNNCIMYFL-UHFFFAOYSA-N

