
 CHEMBL3342362

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2880    0.1802   -2.0842 C   0  0  0  0  0
    2.6015    1.6441   -1.9558 C   0  0  0  0  0
    2.2524    0.8420   -0.7261 C   0  0  0  0  0
    3.2898    0.5323    0.3153 C   0  0  0  0  0
    3.1022   -0.8504    0.7290 N   0  0  0  0  0
    3.9901   -1.2989    1.7246 C   0  0  0  0  0
    4.7538   -0.4301    2.4047 N   0  0  0  0  0
    5.5297   -0.9105    3.3801 C   0  0  0  0  0
    5.6064   -2.2027    3.7086 N   0  0  0  0  0
    4.8461   -3.0769    3.0148 C   0  0  0  0  0
    3.9938   -2.6448    2.0187 C   0  0  0  0  0
    5.0094   -4.5094    3.3504 C   0  0  0  0  0
    5.8578   -4.9417    4.3732 C   0  0  0  0  0
    6.0042   -6.3058    4.6174 C   0  0  0  0  0
    5.3000   -7.2136    3.8398 C   0  0  0  0  0
    4.4753   -6.7168    2.8469 C   0  0  0  0  0
    4.3178   -5.3998    2.5853 N   0  0  0  0  0
    6.2911    0.0251    4.0589 N   0  0  0  0  0
    7.5286   -0.4298    4.6526 C   0  0  0  0  0
    8.6491   -0.5030    3.6395 C   0  0  0  0  0
    8.8586   -1.6716    2.8974 C   0  0  0  0  0
    9.9139   -1.7543    1.9891 C   0  0  0  0  0
   10.7898   -0.6810    1.8171 C   0  0  0  0  0
   10.5564    0.5076    2.5084 C   0  0  0  0  0
    9.4934    0.5940    3.4173 C   0  0  0  0  0
   11.8146   -0.9242    0.9516 O   0  0  0  0  0
   12.9795   -0.1251    1.0728 C   0  0  0  0  0
   14.0159   -0.7923    0.5190 F   0  0  0  0  0
   12.8217    1.0393    0.4084 F   0  0  0  0  0
   13.2965    0.1332    2.3606 F   0  0  0  0  0
    1.3393   -0.1028   -2.5272 H   0  0  0  0  0
    3.1047   -0.4921   -2.3194 H   0  0  0  0  0
    1.8683    2.3525   -2.3250 H   0  0  0  0  0
    3.6295    1.9528   -2.1078 H   0  0  0  0  0
    1.2781    1.0014   -0.2762 H   0  0  0  0  0
    3.1526    1.2210    1.1573 H   0  0  0  0  0
    4.2981    0.6772   -0.0921 H   0  0  0  0  0
    3.1394   -1.4776   -0.0675 H   0  0  0  0  0
    3.3638   -3.3392    1.4779 H   0  0  0  0  0
    6.4078   -4.2245    4.9755 H   0  0  0  0  0
    6.6645   -6.6515    5.4074 H   0  0  0  0  0
    5.3911   -8.2813    4.0031 H   0  0  0  0  0
    3.9014   -7.3857    2.2118 H   0  0  0  0  0
    6.3545    0.8453    3.4702 H   0  0  0  0  0
    7.4252   -1.3861    5.1822 H   0  0  0  0  0
    7.8128    0.2867    5.4338 H   0  0  0  0  0
    8.2060   -2.5321    3.0283 H   0  0  0  0  0
   10.0643   -2.6740    1.4290 H   0  0  0  0  0
   11.1850    1.3833    2.3722 H   0  0  0  0  0
    9.3388    1.5220    3.9649 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342362

>  <PubChem CID>
118716405

>  <Formula>
C21H20F3N5O

>  <Molecular Weight>
415.420000

>  <IUPAC Name>
4-N-(cyclopropylmethyl)-6-pyridin-2-yl-2-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC1CNC2=NC(=NC(=C2)C3=CC=CC=N3)NCC4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
C1CC1CNC2=NC(=NC(=C2)C3=CC=CC=N3)NCC4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H20F3N5O/c22-21(23,24)30-16-8-6-15(7-9-16)13-27-20-28-18(17-3-1-2-10-25-17)11-19(29-20)26-12-14-4-5-14/h1-3,6-11,14H,4-5,12-13H2,(H2,26,27,28,29)

>  <InChI Key>
INMKYWPKBFAKSH-UHFFFAOYSA-N

