
 CHEMBL3342378

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.4191    0.5199   -2.7051 C   0  0  0  0  0
    1.3738    0.6704   -1.6329 N   0  0  0  0  0
    1.3449    1.8925   -0.9788 C   0  0  0  0  0
    0.2112    2.5954   -0.9226 N   0  0  0  0  0
    0.2274    3.7552   -0.2302 C   0  0  0  0  0
    1.3810    4.2194    0.3680 C   0  0  0  0  0
    2.5220    3.4618    0.2127 C   0  0  0  0  0
    2.5041    2.2944   -0.4475 N   0  0  0  0  0
    3.7091    3.9315    0.7995 N   0  0  0  0  0
    4.8868    3.1027    0.5716 C   0  0  0  0  0
    6.1106    3.8463    1.0688 C   0  0  0  0  0
    7.1421    4.1958    0.1849 C   0  0  0  0  0
    8.2477    4.9244    0.6345 C   0  0  0  0  0
    8.3304    5.3202    1.9752 C   0  0  0  0  0
    7.3268    4.9386    2.8714 C   0  0  0  0  0
    6.2236    4.2091    2.4201 C   0  0  0  0  0
    9.4612    6.1482    2.4806 C   0  0  0  0  0
    9.8225    6.0635    3.6475 O   0  0  0  0  0
   10.0130    7.0298    1.5718 N   0  0  0  0  0
   11.0373    7.9587    1.9751 C   0  0  0  0  0
   -1.0496    4.4965   -0.1610 C   0  0  0  0  0
   -2.0596    4.3151   -1.1091 C   0  0  0  0  0
   -3.2473    5.0340   -0.9946 C   0  0  0  0  0
   -3.4100    5.9080    0.0706 C   0  0  0  0  0
   -2.3676    6.0386    0.9711 C   0  0  0  0  0
   -1.1958    5.3708    0.8725 N   0  0  0  0  0
    0.5874   -0.4382   -3.2068 H   0  0  0  0  0
    0.5239    1.3118   -3.4551 H   0  0  0  0  0
   -0.6098    0.5123   -2.3282 H   0  0  0  0  0
    2.3421    0.4761   -1.8568 H   0  0  0  0  0
    1.3897    5.1439    0.9314 H   0  0  0  0  0
    3.8679    4.8977    0.5294 H   0  0  0  0  0
    5.0107    2.8817   -0.4963 H   0  0  0  0  0
    4.8064    2.1504    1.1100 H   0  0  0  0  0
    7.0910    3.9049   -0.8626 H   0  0  0  0  0
    9.0421    5.1604   -0.0679 H   0  0  0  0  0
    7.3924    5.2241    3.9196 H   0  0  0  0  0
    5.4371    3.9375    3.1231 H   0  0  0  0  0
    9.5489    7.1868    0.6883 H   0  0  0  0  0
   10.6923    8.5338    2.8386 H   0  0  0  0  0
   11.2479    8.6308    1.1397 H   0  0  0  0  0
   11.9394    7.4028    2.2431 H   0  0  0  0  0
   -1.9224    3.6216   -1.9336 H   0  0  0  0  0
   -4.0375    4.9042   -1.7283 H   0  0  0  0  0
   -4.3273    6.4717    0.1977 H   0  0  0  0  0
   -2.4498    6.7035    1.8264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342378

>  <PubChem CID>
118716419

>  <Formula>
C19H20N6O

>  <Molecular Weight>
348.410000

>  <IUPAC Name>
N-methyl-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]benzamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC1=NC(=CC(=N1)NCC2=CC=C(C=C2)C(=O)NC)C3=CC=CC=N3

>  <Isomeric SMILES>
CNC1=NC(=CC(=N1)NCC2=CC=C(C=C2)C(=O)NC)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C19H20N6O/c1-20-18(26)14-8-6-13(7-9-14)12-23-17-11-16(24-19(21-2)25-17)15-5-3-4-10-22-15/h3-11H,12H2,1-2H3,(H,20,26)(H2,21,23,24,25)

>  <InChI Key>
PQLZKIZGFLHPNB-UHFFFAOYSA-N

