
 CHEMBL425594

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.9025    6.4900    4.3847 C   0  0  0  0  0
    3.5206    7.2039    4.3529 S   0  0  0  0  0
    3.3665    8.6160    4.0594 O   0  0  0  0  0
    4.2136    6.7568    5.5466 O   0  0  0  0  0
    4.3930    6.4983    2.9762 C   0  0  0  0  0
    5.7116    6.9184    2.7791 C   0  0  0  0  0
    6.4528    6.4037    1.7155 C   0  0  0  0  0
    5.8871    5.4678    0.8376 C   0  0  0  0  0
    4.5598    5.0580    1.0479 C   0  0  0  0  0
    3.8118    5.5670    2.1152 C   0  0  0  0  0
    6.6846    4.9263   -0.3293 C   0  0  0  0  0
    6.3158    5.5790   -1.5815 N   0  0  0  0  0
    6.7395    6.8759   -1.8816 C   0  0  0  0  0
    6.0287    7.6084   -2.8418 C   0  0  0  0  0
    6.4143    8.9039   -3.2095 C   0  0  0  0  0
    7.5427    9.5044   -2.6409 C   0  0  0  0  0
    8.2899    8.7527   -1.7248 C   0  0  0  0  0
    7.9083    7.4500   -1.3762 C   0  0  0  0  0
    7.9106   10.8912   -2.9614 C   0  0  0  0  0
    9.0289   11.2423   -3.7155 C   0  0  0  0  0
    9.3709   12.5328   -3.9600 N   0  0  0  0  0
    8.5843   13.4815   -3.4566 C   0  0  0  0  0
    7.4822   13.2590   -2.7454 N   0  0  0  0  0
    7.1676   11.9796   -2.4966 C   0  0  0  0  0
    5.9899   11.8058   -1.7608 N   0  0  0  0  0
    8.9136   14.7922   -3.7355 N   0  0  0  0  0
    9.9297   10.2106   -4.3527 C   0  0  0  0  0
    9.2982    9.6560   -5.5056 O   0  0  0  0  0
   10.1252    8.6752   -6.1207 C   0  0  0  0  0
    9.4966    8.2543   -7.4210 C   0  0  0  0  0
    9.7674    8.9612   -8.6015 C   0  0  0  0  0
    9.1867    8.5718   -9.8096 C   0  0  0  0  0
    8.3224    7.4794   -9.8473 C   0  0  0  0  0
    8.0311    6.7813   -8.6764 C   0  0  0  0  0
    8.6105    7.1698   -7.4673 C   0  0  0  0  0
    1.9849    5.4100    4.5188 H   0  0  0  0  0
    1.3775    6.7381    3.4605 H   0  0  0  0  0
    1.3641    6.9199    5.2330 H   0  0  0  0  0
    6.1628    7.6484    3.4490 H   0  0  0  0  0
    7.4752    6.7456    1.5737 H   0  0  0  0  0
    4.1013    4.3350    0.3751 H   0  0  0  0  0
    2.7918    5.2208    2.2392 H   0  0  0  0  0
    6.4634    3.8558   -0.4274 H   0  0  0  0  0
    7.7617    4.9720   -0.1341 H   0  0  0  0  0
    5.3294    5.4547   -1.7926 H   0  0  0  0  0
    5.1446    7.1828   -3.3104 H   0  0  0  0  0
    5.8146    9.4489   -3.9368 H   0  0  0  0  0
    9.1807    9.1758   -1.2647 H   0  0  0  0  0
    8.5480    6.9068   -0.6894 H   0  0  0  0  0
    6.1171   11.1669   -0.9837 H   0  0  0  0  0
    5.6729   12.7247   -1.4636 H   0  0  0  0  0
    8.0727   15.3526   -3.7060 H   0  0  0  0  0
    9.4466   14.8179   -4.5940 H   0  0  0  0  0
   10.1920    9.4222   -3.6395 H   0  0  0  0  0
   10.8654   10.6957   -4.6583 H   0  0  0  0  0
   10.2361    7.8119   -5.4534 H   0  0  0  0  0
   11.1265    9.0816   -6.3113 H   0  0  0  0  0
   10.4291    9.8243   -8.5824 H   0  0  0  0  0
    9.4041    9.1255  -10.7193 H   0  0  0  0  0
    7.8682    7.1784  -10.7875 H   0  0  0  0  0
    7.3470    5.9375   -8.7031 H   0  0  0  0  0
    8.3638    6.6262   -6.5579 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425594

>  <PubChem CID>
11225576

>  <Formula>
C26H27N5O3S

>  <Molecular Weight>
489.594000

>  <IUPAC Name>
5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)CNC2=CC=C(C=C2)C3=C(N=C(N=C3N)N)COCC4=CC=CC=C4

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)CNC2=CC=C(C=C2)C3=C(N=C(N=C3N)N)COCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H27N5O3S/c1-35(32,33)22-13-7-18(8-14-22)15-29-21-11-9-20(10-12-21)24-23(30-26(28)31-25(24)27)17-34-16-19-5-3-2-4-6-19/h2-14,29H,15-17H2,1H3,(H4,27,28,30,31)

>  <InChI Key>
AMXPCCCIUNIREO-UHFFFAOYSA-N

