
 CHEMBL3342371

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7336   -1.9757   -1.9300 C   0  0  0  0  0
   -2.6485   -0.9371   -1.8320 C   0  0  0  0  0
   -2.1841    0.3050   -1.4361 C   0  0  0  0  0
   -0.8903    0.5714   -1.1456 N   0  0  0  0  0
    0.0012   -0.4548   -1.2307 C   0  0  0  0  0
   -0.3967   -1.7361   -1.6205 C   0  0  0  0  0
    1.4076   -0.1411   -0.9024 C   0  0  0  0  0
    1.9232    1.1338   -1.0344 C   0  0  0  0  0
    3.2557    1.3100   -0.7349 C   0  0  0  0  0
    4.0201    0.2844   -0.3334 N   0  0  0  0  0
    3.4552   -0.9199   -0.2303 C   0  0  0  0  0
    2.1760   -1.1757   -0.4920 N   0  0  0  0  0
    4.2121   -2.0080    0.1768 N   0  0  0  0  0
    5.3710   -1.6850    1.0234 C   0  0  0  0  0
    5.0724   -0.9945    2.3651 C   0  0  0  0  0
    5.8275   -1.5468    3.3486 F   0  0  0  0  0
    5.3611    0.3255    2.3399 F   0  0  0  0  0
    3.7812   -1.1351    2.7427 F   0  0  0  0  0
    3.8350    2.5624   -0.9798 N   0  0  0  0  0
    5.2154    2.7178   -0.5463 C   0  0  0  0  0
    5.8444    3.8404   -1.3401 C   0  0  0  0  0
    5.8827    5.1512   -0.8453 C   0  0  0  0  0
    6.4646    6.1718   -1.6018 C   0  0  0  0  0
    7.0043    5.8879   -2.8560 C   0  0  0  0  0
    6.9606    4.5932   -3.3665 C   0  0  0  0  0
    6.3769    3.5746   -2.6131 C   0  0  0  0  0
    7.7255    7.1474   -3.7818 Cl  0  0  0  0  0
   -2.0534   -2.9655   -2.2432 H   0  0  0  0  0
   -3.6974   -1.0912   -2.0587 H   0  0  0  0  0
   -2.8625    1.1482   -1.3396 H   0  0  0  0  0
    0.3304   -2.5401   -1.6945 H   0  0  0  0  0
    1.3100    1.9508   -1.3939 H   0  0  0  0  0
    3.5522   -2.6744    0.5677 H   0  0  0  0  0
    6.1051   -1.0970    0.4581 H   0  0  0  0  0
    5.8675   -2.6381    1.2381 H   0  0  0  0  0
    3.2426    3.3133   -0.6406 H   0  0  0  0  0
    5.8243    1.8198   -0.7134 H   0  0  0  0  0
    5.2556    2.9378    0.5281 H   0  0  0  0  0
    5.4616    5.3846    0.1299 H   0  0  0  0  0
    6.4943    7.1846   -1.2096 H   0  0  0  0  0
    7.3731    4.3700   -4.3467 H   0  0  0  0  0
    6.3300    2.5664   -3.0217 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342371

>  <PubChem CID>
118716413

>  <Formula>
C18H15ClF3N5

>  <Molecular Weight>
393.798000

>  <IUPAC Name>
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=NC(=C1)C2=CC(=NC(=N2)NCC(F)(F)F)NCC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=NC(=C1)C2=CC(=NC(=N2)NCC(F)(F)F)NCC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H15ClF3N5/c19-13-6-4-12(5-7-13)10-24-16-9-15(14-3-1-2-8-23-14)26-17(27-16)25-11-18(20,21)22/h1-9H,10-11H2,(H2,24,25,26,27)

>  <InChI Key>
XBRWTUAIJNEHNK-UHFFFAOYSA-N

