
 CHEMBL3342376

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3074    4.9247   -1.3795 C   0  0  0  0  0
    2.6119    4.8219   -0.7781 N   0  0  0  0  0
    3.1005    3.5509   -0.5388 C   0  0  0  0  0
    2.2754    2.5020   -0.5145 N   0  0  0  0  0
    2.8031    1.3022   -0.1833 C   0  0  0  0  0
    4.1434    1.1586    0.1191 C   0  0  0  0  0
    4.9311    2.2779    0.0104 C   0  0  0  0  0
    4.4180    3.4686   -0.3287 N   0  0  0  0  0
    6.2813    2.2945    0.3080 N   0  0  0  0  0
    7.1282    1.1642   -0.0302 C   0  0  0  0  0
    8.5682    1.4638    0.3423 C   0  0  0  0  0
    8.8826    2.1916    1.5023 C   0  0  0  0  0
   10.2082    2.4853    1.8270 C   0  0  0  0  0
   11.2378    2.0395    1.0041 C   0  0  0  0  0
   10.9508    1.2552   -0.1124 C   0  0  0  0  0
    9.6212    0.9710   -0.4434 C   0  0  0  0  0
   12.5882    2.3593    1.3271 N   0  0  0  0  0
   13.4013    1.3562    2.4143 S   0  0  0  0  0
   12.7858    0.0483    2.4427 O   0  0  0  0  0
   14.8049    1.5132    2.0993 O   0  0  0  0  0
   13.1048    2.1814    3.9633 C   0  0  0  0  0
    1.8748    0.1515   -0.1754 C   0  0  0  0  0
    0.6808    0.1602   -0.9000 C   0  0  0  0  0
   -0.1429   -0.9632   -0.8794 C   0  0  0  0  0
    0.2321   -2.0656   -0.1247 C   0  0  0  0  0
    1.4253   -2.0024    0.5723 C   0  0  0  0  0
    2.2543   -0.9348    0.5535 N   0  0  0  0  0
    1.0800    5.9782   -1.5712 H   0  0  0  0  0
    0.5308    4.5442   -0.7064 H   0  0  0  0  0
    1.2535    4.3908   -2.3339 H   0  0  0  0  0
    3.3590    5.3849   -1.1635 H   0  0  0  0  0
    4.5409    0.2005    0.4240 H   0  0  0  0  0
    6.6469    3.1989    0.0203 H   0  0  0  0  0
    7.0614    0.9669   -1.1073 H   0  0  0  0  0
    6.8245    0.2609    0.5109 H   0  0  0  0  0
    8.0869    2.5521    2.1530 H   0  0  0  0  0
   10.4171    3.0862    2.7059 H   0  0  0  0  0
   11.7512    0.8593   -0.7313 H   0  0  0  0  0
    9.4156    0.3634   -1.3224 H   0  0  0  0  0
   13.1946    2.5390    0.5249 H   0  0  0  0  0
   13.4154    3.2239    3.8762 H   0  0  0  0  0
   13.7014    1.6812    4.7294 H   0  0  0  0  0
   12.0471    2.1036    4.2163 H   0  0  0  0  0
    0.3989    1.0296   -1.4868 H   0  0  0  0  0
   -1.0685   -0.9725   -1.4478 H   0  0  0  0  0
   -0.3901   -2.9523   -0.0799 H   0  0  0  0  0
    1.7592   -2.8357    1.1842 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  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 22  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342376

>  <PubChem CID>
118716417

>  <Formula>
C18H20N6O2S

>  <Molecular Weight>
384.458000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)

>  <InChI Key>
YPAGKZRGNWDPCR-UHFFFAOYSA-N

