
 CHEMBL1922007

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.9165    9.1966   -0.5263 C   0  0  0  0  0
    1.3583    8.4337    0.5901 O   0  0  0  0  0
    2.4362    7.6173    0.3887 C   0  0  0  0  0
    3.1461    7.4796   -0.8013 C   0  0  0  0  0
    4.2468    6.6175   -0.8672 C   0  0  0  0  0
    4.6543    5.8738    0.2461 C   0  0  0  0  0
    3.9205    5.9992    1.4289 C   0  0  0  0  0
    2.8299    6.8733    1.5021 C   0  0  0  0  0
    5.7475    4.9907    0.2058 N   0  0  0  0  0
    6.8474    5.0485   -0.6513 C   0  0  0  0  0
    7.3181    6.2434   -1.0334 N   0  0  0  0  0
    8.4001    6.2887   -1.8144 C   0  0  0  0  0
    9.0083    5.1282   -2.2444 C   0  0  0  0  0
    8.4751    3.9328   -1.8075 C   0  0  0  0  0
    7.3984    3.8810   -1.0108 N   0  0  0  0  0
    9.0069    2.7022   -2.2286 N   0  0  0  0  0
   10.3508    2.3386   -2.4244 C   0  0  0  0  0
   11.4129    2.9673   -1.7764 C   0  0  0  0  0
   12.7302    2.5629   -2.0131 C   0  0  0  0  0
   13.0253    1.5162   -2.8951 C   0  0  0  0  0
   11.9675    0.8633   -3.5168 C   0  0  0  0  0
   10.6442    1.2707   -3.2783 C   0  0  0  0  0
   14.3565    1.2943   -3.0322 O   0  0  0  0  0
   14.9142    0.2673   -3.8330 C   0  0  0  0  0
   15.8995    0.8070   -4.5904 F   0  0  0  0  0
   15.4738   -0.6662   -3.0287 F   0  0  0  0  0
   14.0471   -0.3444   -4.6638 F   0  0  0  0  0
    8.9452    7.5362   -2.2113 N   0  0  0  0  0
   10.1632    7.8219   -1.4314 C   0  0  0  0  0
   10.8142    9.1067   -1.9429 C   0  0  0  0  0
    9.8295   10.2738   -1.9331 C   0  0  0  0  0
    8.5518    9.9075   -2.6836 C   0  0  0  0  0
    7.9453    8.6182   -2.1297 C   0  0  0  0  0
    0.0654    9.8025   -0.2024 H   0  0  0  0  0
    0.5723    8.5440   -1.3363 H   0  0  0  0  0
    1.6973    9.8802   -0.8743 H   0  0  0  0  0
    2.8779    8.0262   -1.6996 H   0  0  0  0  0
    4.7803    6.5301   -1.8124 H   0  0  0  0  0
    4.2140    5.4424    2.3151 H   0  0  0  0  0
    2.2883    6.9784    2.4377 H   0  0  0  0  0
    5.4985    4.0214    0.3542 H   0  0  0  0  0
    9.8490    5.1642   -2.9216 H   0  0  0  0  0
    8.4614    1.9571   -1.8037 H   0  0  0  0  0
   11.2362    3.7701   -1.0665 H   0  0  0  0  0
   13.5395    3.0779   -1.4974 H   0  0  0  0  0
   12.0981    0.0402   -4.2079 H   0  0  0  0  0
    9.8349    0.7573   -3.7970 H   0  0  0  0  0
   10.8945    7.0089   -1.5270 H   0  0  0  0  0
    9.9220    7.9272   -0.3646 H   0  0  0  0  0
   11.6853    9.3517   -1.3259 H   0  0  0  0  0
   11.1760    8.9496   -2.9662 H   0  0  0  0  0
    9.5833   10.5377   -0.8968 H   0  0  0  0  0
   10.2919   11.1563   -2.3893 H   0  0  0  0  0
    7.8264   10.7243   -2.6040 H   0  0  0  0  0
    8.7810    9.7789   -3.7490 H   0  0  0  0  0
    7.6201    8.7873   -1.0940 H   0  0  0  0  0
    7.0617    8.3659   -2.7302 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 45  1  0  0  0
 20 21  1  0  0  0
 20 23  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>
CHEMBL1922007

>  <PubChem CID>
54764411

>  <Formula>
C23H24F3N5O2

>  <Molecular Weight>
459.473000

>  <IUPAC Name>
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(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=C(C=C3)OC(F)(F)F)N4CCCCC4

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

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

>  <InChI Key>
IEPZREPGCVYQOI-UHFFFAOYSA-N

