
 CHEMBL1922014

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.2738    8.7650    0.2425 C   0  0  0  0  0
    1.2397    8.5867   -0.7835 O   0  0  0  0  0
    2.2227    7.6701   -0.5389 C   0  0  0  0  0
    3.3474    7.7992   -1.3460 C   0  0  0  0  0
    4.4237    6.9204   -1.2084 C   0  0  0  0  0
    4.3948    5.8696   -0.2853 C   0  0  0  0  0
    3.2599    5.7552    0.5293 C   0  0  0  0  0
    2.1786    6.6421    0.4008 C   0  0  0  0  0
    5.4687    4.9813   -0.0983 N   0  0  0  0  0
    6.7292    4.9853   -0.7000 C   0  0  0  0  0
    7.3064    6.1477   -1.0323 N   0  0  0  0  0
    8.4899    6.1322   -1.6525 C   0  0  0  0  0
    9.1086    4.9403   -1.9458 C   0  0  0  0  0
    8.4835    3.7813   -1.5336 C   0  0  0  0  0
    7.2986    3.7897   -0.9057 N   0  0  0  0  0
    9.0521    2.5236   -1.8129 N   0  0  0  0  0
   10.4166    2.1768   -1.7444 C   0  0  0  0  0
   11.2978    2.7829   -0.8374 C   0  0  0  0  0
   12.6409    2.4060   -0.7959 C   0  0  0  0  0
   13.1060    1.4064   -1.6444 C   0  0  0  0  0
   12.2391    0.7699   -2.5261 C   0  0  0  0  0
   10.8943    1.1458   -2.5657 C   0  0  0  0  0
   14.3946    1.0362   -1.6257 F   0  0  0  0  0
   13.7022    3.1883    0.3112 Cl  0  0  0  0  0
    9.1104    7.3427   -2.0412 N   0  0  0  0  0
   10.2580    7.6412   -1.1667 C   0  0  0  0  0
   11.0018    8.8663   -1.7005 C   0  0  0  0  0
   10.0661   10.0619   -1.8642 C   0  0  0  0  0
    8.8495    9.6852   -2.7051 C   0  0  0  0  0
    8.1479    8.4550   -2.1307 C   0  0  0  0  0
   -0.3583    9.6113   -0.0432 H   0  0  0  0  0
    0.7530    9.0123    1.1957 H   0  0  0  0  0
   -0.3695    7.8852    0.3364 H   0  0  0  0  0
    3.3971    8.5925   -2.0866 H   0  0  0  0  0
    5.2746    7.0647   -1.8660 H   0  0  0  0  0
    3.2058    4.9706    1.2803 H   0  0  0  0  0
    1.3157    6.4953    1.0422 H   0  0  0  0  0
    5.2055    4.0316    0.1208 H   0  0  0  0  0
   10.0345    4.9213   -2.5035 H   0  0  0  0  0
    8.4469    1.8105   -1.4126 H   0  0  0  0  0
   10.9406    3.5496   -0.1540 H   0  0  0  0  0
   12.6162   -0.0095   -3.1806 H   0  0  0  0  0
   10.2233    0.6535   -3.2665 H   0  0  0  0  0
   10.9637    6.8023   -1.1341 H   0  0  0  0  0
    9.9191    7.8300   -0.1390 H   0  0  0  0  0
   11.8212    9.1271   -1.0217 H   0  0  0  0  0
   11.4505    8.6245   -2.6721 H   0  0  0  0  0
    9.7360   10.4075   -0.8770 H   0  0  0  0  0
   10.6019   10.8933   -2.3350 H   0  0  0  0  0
    8.1493   10.5268   -2.7466 H   0  0  0  0  0
    9.1695    9.4780   -3.7341 H   0  0  0  0  0
    7.7281    8.7005   -1.1456 H   0  0  0  0  0
    7.3205    8.1903   -2.8013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  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 25  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922014

>  <PubChem CID>
57394241

>  <Formula>
C22H23ClFN5O

>  <Molecular Weight>
427.908000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H23ClFN5O/c1-30-17-8-5-15(6-9-17)26-22-27-20(25-16-7-10-19(24)18(23)13-16)14-21(28-22)29-11-3-2-4-12-29/h5-10,13-14H,2-4,11-12H2,1H3,(H2,25,26,27,28)

>  <InChI Key>
DEKAAPINAQALIV-UHFFFAOYSA-N

