
 CHEMBL1922010

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.3368    9.5036    1.6245 C   0  0  0  0  0
    2.5000    9.6791    0.8289 O   0  0  0  0  0
    3.2725    8.5761    0.6053 C   0  0  0  0  0
    3.0450    7.2876    1.0819 C   0  0  0  0  0
    3.9398    6.2482    0.7692 C   0  0  0  0  0
    5.0777    6.4685   -0.0215 C   0  0  0  0  0
    5.2751    7.7690   -0.4946 C   0  0  0  0  0
    4.3923    8.8077   -0.1857 C   0  0  0  0  0
    5.9481    5.4013   -0.2908 N   0  0  0  0  0
    7.1899    5.3328   -0.9279 C   0  0  0  0  0
    7.7377    6.4321   -1.4609 N   0  0  0  0  0
    8.9554    6.3605   -2.0025 C   0  0  0  0  0
    9.6291    5.1650   -2.0423 C   0  0  0  0  0
    8.9929    4.0521   -1.5371 C   0  0  0  0  0
    7.7866    4.1302   -0.9485 N   0  0  0  0  0
    9.6160    2.7899   -1.5802 N   0  0  0  0  0
   10.4981    2.2810   -2.5528 C   0  0  0  0  0
   10.4798    2.7109   -3.8848 C   0  0  0  0  0
   11.4301    2.2539   -4.7969 C   0  0  0  0  0
   12.4172    1.3481   -4.4105 C   0  0  0  0  0
   12.3989    0.8624   -3.1014 C   0  0  0  0  0
   11.4478    1.3231   -2.1811 C   0  0  0  0  0
   13.4199    0.8530   -5.1984 O   0  0  0  0  0
   13.7957    1.6666   -6.3062 C   0  0  0  0  0
   11.3573    2.7156   -6.0538 F   0  0  0  0  0
    9.5669    7.5143   -2.5517 N   0  0  0  0  0
   10.6341    7.9985   -1.6573 C   0  0  0  0  0
   11.3531    9.1853   -2.3005 C   0  0  0  0  0
   10.3725   10.2859   -2.6961 C   0  0  0  0  0
    9.2670    9.7204   -3.5830 C   0  0  0  0  0
    8.5734    8.5484   -2.8910 C   0  0  0  0  0
    0.8397   10.4752    1.7053 H   0  0  0  0  0
    1.5964    9.1768    2.6366 H   0  0  0  0  0
    0.6364    8.8088    1.1499 H   0  0  0  0  0
    2.1861    7.0536    1.7000 H   0  0  0  0  0
    3.7342    5.2556    1.1617 H   0  0  0  0  0
    6.1206    8.0153   -1.1226 H   0  0  0  0  0
    4.5869    9.8057   -0.5709 H   0  0  0  0  0
    5.7101    4.4985    0.0897 H   0  0  0  0  0
   10.6176    5.1079   -2.4762 H   0  0  0  0  0
    9.0220    2.0906   -1.1494 H   0  0  0  0  0
    9.7281    3.4089   -4.2411 H   0  0  0  0  0
   13.1497    0.1426   -2.7847 H   0  0  0  0  0
   11.4858    0.9611   -1.1567 H   0  0  0  0  0
   14.7375    1.2746   -6.7023 H   0  0  0  0  0
   13.9717    2.7045   -6.0013 H   0  0  0  0  0
   13.0538    1.6074   -7.1080 H   0  0  0  0  0
   11.3773    7.2154   -1.4689 H   0  0  0  0  0
   10.2153    8.3001   -0.6874 H   0  0  0  0  0
   12.1002    9.5853   -1.6058 H   0  0  0  0  0
   11.8912    8.8445   -3.1941 H   0  0  0  0  0
    9.9302   10.7256   -1.7936 H   0  0  0  0  0
   10.9007   11.0883   -3.2219 H   0  0  0  0  0
    8.5349   10.5025   -3.8109 H   0  0  0  0  0
    9.6963    9.3867   -4.5358 H   0  0  0  0  0
    8.0659    8.9218   -1.9919 H   0  0  0  0  0
    7.8165    8.1412   -3.5728 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922010

>  <PubChem CID>
57394240

>  <Formula>
C23H26FN5O2

>  <Molecular Weight>
423.492000

>  <IUPAC Name>
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C23H26FN5O2/c1-30-18-9-6-16(7-10-18)26-23-27-21(15-22(28-23)29-12-4-3-5-13-29)25-17-8-11-20(31-2)19(24)14-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28)

>  <InChI Key>
BKSLIZMQZRUQNA-UHFFFAOYSA-N

