
 CHEMBL1921987

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.6657   -0.8951   -1.1697 C   0  0  0  0  0
    1.3739   -0.5592    0.2929 C   0  0  0  0  0
   -0.1081   -0.2341    0.4983 C   0  0  0  0  0
   -0.9416   -1.3230   -0.0037 N   0  0  0  0  0
   -0.7108   -1.7245   -1.3889 C   0  0  0  0  0
    0.7630   -2.0258   -1.6569 C   0  0  0  0  0
   -1.2345   -2.3178    0.9215 C   0  0  0  0  0
   -1.0377   -3.6050    0.6031 N   0  0  0  0  0
   -1.3842   -4.5466    1.4921 C   0  0  0  0  0
   -1.9487   -4.2144    2.7018 C   0  0  0  0  0
   -2.1227   -2.8773    2.9733 C   0  0  0  0  0
   -1.7622   -1.9323    2.0936 N   0  0  0  0  0
   -2.7582   -2.4319    4.1349 N   0  0  0  0  0
   -2.8071   -2.9556    5.4371 C   0  0  0  0  0
   -3.8733   -2.5862    6.2652 C   0  0  0  0  0
   -3.9675   -3.0670    7.5742 C   0  0  0  0  0
   -2.9868   -3.9148    8.0913 C   0  0  0  0  0
   -1.9420   -4.3225    7.2645 C   0  0  0  0  0
   -1.8541   -3.8401    5.9505 C   0  0  0  0  0
   -3.1675   -4.2593    9.3993 O   0  0  0  0  0
   -2.0580   -4.8075   10.0933 C   0  0  0  0  0
   -2.3177   -4.7663   11.4186 F   0  0  0  0  0
   -1.8684   -6.0950    9.7395 F   0  0  0  0  0
   -0.9252   -4.1069    9.8687 F   0  0  0  0  0
   -1.1792   -5.9270    1.2332 N   0  0  0  0  0
   -0.4378   -6.5295    0.1961 C   0  0  0  0  0
   -0.7295   -7.8520   -0.1722 C   0  0  0  0  0
    0.0055   -8.5044   -1.1671 C   0  0  0  0  0
    1.0618   -7.8498   -1.7945 C   0  0  0  0  0
    1.3958   -6.5554   -1.4087 C   0  0  0  0  0
    0.6617   -5.9123   -0.4078 C   0  0  0  0  0
    1.5055   -0.0056   -1.7900 H   0  0  0  0  0
    2.7156   -1.1842   -1.2855 H   0  0  0  0  0
    1.9888    0.2941    0.6035 H   0  0  0  0  0
    1.6617   -1.4102    0.9242 H   0  0  0  0  0
   -0.2950   -0.0022    1.5534 H   0  0  0  0  0
   -0.3552    0.6774   -0.0586 H   0  0  0  0  0
   -1.3409   -2.5722   -1.6861 H   0  0  0  0  0
   -1.0190   -0.8914   -2.0338 H   0  0  0  0  0
    1.0536   -2.9508   -1.1515 H   0  0  0  0  0
    0.9159   -2.1885   -2.7290 H   0  0  0  0  0
   -2.2648   -4.9767    3.3997 H   0  0  0  0  0
   -2.8461   -1.4217    4.0970 H   0  0  0  0  0
   -4.6497   -1.9230    5.8898 H   0  0  0  0  0
   -4.8053   -2.7628    8.1947 H   0  0  0  0  0
   -1.1666   -5.0020    7.6062 H   0  0  0  0  0
   -0.9982   -4.1400    5.3502 H   0  0  0  0  0
   -2.0288   -6.4406    1.4373 H   0  0  0  0  0
   -1.5413   -8.3903    0.3105 H   0  0  0  0  0
   -0.2462   -9.5224   -1.4471 H   0  0  0  0  0
    1.6319   -8.3510   -2.5704 H   0  0  0  0  0
    2.2321   -6.0427   -1.8766 H   0  0  0  0  0
    0.9671   -4.9187   -0.0961 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1921987

>  <PubChem CID>
57392516

>  <Formula>
C22H22F3N5O

>  <Molecular Weight>
429.447000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCN(CC1)C2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(F)(F)F)NC4=CC=CC=C4

>  <Isomeric SMILES>
C1CCN(CC1)C2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(F)(F)F)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H22F3N5O/c23-22(24,25)31-18-11-9-17(10-12-18)27-20-15-19(26-16-7-3-1-4-8-16)28-21(29-20)30-13-5-2-6-14-30/h1,3-4,7-12,15H,2,5-6,13-14H2,(H2,26,27,28,29)

>  <InChI Key>
LTIAXVRWYFVSBA-UHFFFAOYSA-N

