
 CHEMBL202642

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.3979    2.3445    4.0514 C   0  0  0  0  0
    1.6073    1.3651    3.4512 C   0  0  0  0  0
    1.9962    0.8011    2.2348 C   0  0  0  0  0
    3.1749    1.2189    1.6004 C   0  0  0  0  0
    3.9705    2.1913    2.2216 C   0  0  0  0  0
    3.5806    2.7538    3.4385 C   0  0  0  0  0
    3.5986    0.5992    0.2953 C   0  0  0  0  0
    4.3755   -0.5563    0.5821 O   0  0  0  0  0
    4.7975   -1.2208   -0.6100 C   0  0  0  0  0
    5.3868   -2.5613   -0.2381 C   0  0  0  0  0
    6.7170   -2.7159    0.1559 C   0  0  0  0  0
    7.0549   -4.0240    0.5103 C   0  0  0  0  0
    6.2093   -5.0628    0.4436 N   0  0  0  0  0
    4.9659   -4.8032    0.0476 C   0  0  0  0  0
    4.5164   -3.6022   -0.3046 N   0  0  0  0  0
    4.0980   -5.8682   -0.0806 N   0  0  0  0  0
    8.3527   -4.3664    0.9147 N   0  0  0  0  0
    7.7040   -1.6213    0.1337 C   0  0  0  0  0
    8.8110   -1.6877   -0.7243 C   0  0  0  0  0
    9.7352   -0.6396   -0.8055 C   0  0  0  0  0
    9.5631    0.5343   -0.0699 C   0  0  0  0  0
    8.5028    0.5685    0.8461 C   0  0  0  0  0
    7.5831   -0.4858    0.9431 C   0  0  0  0  0
   10.4604    1.6084   -0.1117 N   0  0  0  0  0
   11.1704    1.9129   -1.3567 C   0  0  0  0  0
   10.3409    2.6034   -2.4065 C   0  0  0  0  0
   10.1286    3.9615   -2.5745 C   0  0  0  0  0
    9.2696    4.2454   -3.6792 C   0  0  0  0  0
    8.8675    3.0923   -4.3001 C   0  0  0  0  0
    9.5120    1.6930   -3.6060 S   0  0  0  0  0
    7.8224    2.9689   -5.6568 Cl  0  0  0  0  0
    2.0958    2.7786    5.0001 H   0  0  0  0  0
    0.6909    1.0339    3.9343 H   0  0  0  0  0
    1.3794    0.0251    1.7868 H   0  0  0  0  0
    4.9025    2.5105    1.7618 H   0  0  0  0  0
    4.2030    3.5077    3.9134 H   0  0  0  0  0
    4.1887    1.3135   -0.2917 H   0  0  0  0  0
    2.7136    0.3271   -0.2927 H   0  0  0  0  0
    5.5126   -0.6008   -1.1604 H   0  0  0  0  0
    3.9332   -1.3855   -1.2655 H   0  0  0  0  0
    3.3903   -5.6369   -0.7638 H   0  0  0  0  0
    4.6305   -6.7124   -0.2371 H   0  0  0  0  0
    8.3321   -5.3411    1.2012 H   0  0  0  0  0
    8.6797   -3.7533    1.6548 H   0  0  0  0  0
    8.9713   -2.5717   -1.3413 H   0  0  0  0  0
   10.5844   -0.7733   -1.4667 H   0  0  0  0  0
    8.3668    1.4325    1.4916 H   0  0  0  0  0
    6.7637   -0.4024    1.6557 H   0  0  0  0  0
   10.0485    2.4482    0.2858 H   0  0  0  0  0
   11.6780    1.0327   -1.7676 H   0  0  0  0  0
   11.9894    2.5936   -1.0888 H   0  0  0  0  0
   10.5672    4.7178   -1.9339 H   0  0  0  0  0
    8.9667    5.2368   -3.9904 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL202642

>  <PubChem CID>
11655355

>  <Formula>
C23H22ClN5OS

>  <Molecular Weight>
451.973000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)COCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)NCC4=CC=C(S4)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)COCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)NCC4=CC=C(S4)Cl

>  <InChI Std. ID>
InChI=1S/C23H22ClN5OS/c24-20-11-10-18(31-20)12-27-17-8-6-16(7-9-17)21-19(28-23(26)29-22(21)25)14-30-13-15-4-2-1-3-5-15/h1-11,27H,12-14H2,(H4,25,26,28,29)

>  <InChI Key>
ALMNUCWWJJTEKG-UHFFFAOYSA-N

