
 CHEMBL3342375

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.1839   -0.2291    1.3741 C   0  0  0  0  0
    2.2722   -0.0145    0.2741 N   0  0  0  0  0
    2.4301    1.1969   -0.3853 C   0  0  0  0  0
    2.0974    1.1942   -1.6771 N   0  0  0  0  0
    2.2357    2.3550   -2.3576 C   0  0  0  0  0
    2.6970    3.5022   -1.7420 C   0  0  0  0  0
    2.9681    3.4304   -0.3938 C   0  0  0  0  0
    2.8671    2.2746    0.2752 N   0  0  0  0  0
    3.3780    4.6042    0.2638 N   0  0  0  0  0
    3.5067    4.4939    1.7124 C   0  0  0  0  0
    3.1659    5.8317    2.3363 C   0  0  0  0  0
    1.8459    6.0929    2.7421 C   0  0  0  0  0
    1.4969    7.3370    3.2660 C   0  0  0  0  0
    2.4738    8.3267    3.3875 C   0  0  0  0  0
    3.7870    8.0922    2.9704 C   0  0  0  0  0
    4.1302    6.8442    2.4456 C   0  0  0  0  0
    2.0193    9.9271    4.0117 S   0  0  0  0  0
    2.9903   10.8839    3.5151 O   0  0  0  0  0
    0.6020   10.1088    3.7598 O   0  0  0  0  0
    2.2508    9.7652    5.7619 C   0  0  0  0  0
    1.8242    2.3457   -3.7781 C   0  0  0  0  0
    0.9257    1.4021   -4.2813 C   0  0  0  0  0
    0.5416    1.4648   -5.6192 C   0  0  0  0  0
    1.0711    2.4575   -6.4315 C   0  0  0  0  0
    1.9613    3.3538   -5.8678 C   0  0  0  0  0
    2.3388    3.3273   -4.5698 N   0  0  0  0  0
    3.0335   -1.2372    1.7734 H   0  0  0  0  0
    2.9985    0.4742    2.1936 H   0  0  0  0  0
    4.2293   -0.1493    1.0562 H   0  0  0  0  0
    2.2688   -0.7313   -0.4426 H   0  0  0  0  0
    2.8076    4.4289   -2.2913 H   0  0  0  0  0
    2.7595    5.3667   -0.0019 H   0  0  0  0  0
    4.5325    4.2078    1.9740 H   0  0  0  0  0
    2.8405    3.7438    2.1571 H   0  0  0  0  0
    1.0796    5.3263    2.6338 H   0  0  0  0  0
    0.4659    7.5275    3.5565 H   0  0  0  0  0
    4.5408    8.8746    3.0309 H   0  0  0  0  0
    5.1478    6.6681    2.1008 H   0  0  0  0  0
    1.5787    8.9933    6.1416 H   0  0  0  0  0
    2.0111   10.7254    6.2242 H   0  0  0  0  0
    3.2923    9.5074    5.9622 H   0  0  0  0  0
    0.5127    0.6341   -3.6335 H   0  0  0  0  0
   -0.1671    0.7448   -6.0184 H   0  0  0  0  0
    0.7960    2.5322   -7.4775 H   0  0  0  0  0
    2.4080    4.1456   -6.4627 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 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342375

>  <PubChem CID>
118716416

>  <Formula>
C18H19N5O2S

>  <Molecular Weight>
369.443000

>  <IUPAC Name>
2-N-methyl-4-N-[(4-methylsulfonylphenyl)methyl]-6-pyridin-2-ylpyrimidine-2,4-diamine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C18H19N5O2S/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)26(2,24)25/h3-11H,12H2,1-2H3,(H2,19,21,22,23)

>  <InChI Key>
CGYLEMNSAPBBNF-UHFFFAOYSA-N

