
 CHEMBL1922012

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.8069   -0.6009    0.0793 C   0  0  0  0  0
    0.8879    0.5861    0.2008 C   0  0  0  0  0
    1.3246    1.9089   -0.0654 C   0  0  0  0  0
    0.3697    2.9404   -0.0224 C   0  0  0  0  0
   -0.9538    2.6979    0.3525 C   0  0  0  0  0
   -1.3490    1.4066    0.6535 C   0  0  0  0  0
   -0.4498    0.3526    0.5694 C   0  0  0  0  0
   -2.6171    1.1666    1.0117 F   0  0  0  0  0
    2.6631    2.1466   -0.4681 N   0  0  0  0  0
    3.4330    3.3373   -0.3808 C   0  0  0  0  0
    2.9414    4.4548    0.1615 N   0  0  0  0  0
    3.7046    5.5560    0.1763 C   0  0  0  0  0
    4.9498    5.5991   -0.3175 N   0  0  0  0  0
    5.4552    4.4713   -0.8381 C   0  0  0  0  0
    4.7070    3.3120   -0.9051 C   0  0  0  0  0
    6.7827    4.4306   -1.3292 N   0  0  0  0  0
    7.6756    3.8186   -0.3286 C   0  0  0  0  0
    9.0613    3.6156   -0.9419 C   0  0  0  0  0
    9.6191    4.9204   -1.5070 C   0  0  0  0  0
    8.6187    5.5750   -2.4581 C   0  0  0  0  0
    7.2540    5.7465   -1.7878 C   0  0  0  0  0
    3.2198    6.7574    0.6873 N   0  0  0  0  0
    2.0576    7.0883    1.3905 C   0  0  0  0  0
    1.2249    6.1364    1.9904 C   0  0  0  0  0
    0.0257    6.5003    2.6163 C   0  0  0  0  0
   -0.3723    7.8332    2.6432 C   0  0  0  0  0
    0.4549    8.7981    2.0699 C   0  0  0  0  0
    1.6500    8.4274    1.4427 C   0  0  0  0  0
   -1.5212    8.3089    3.2115 O   0  0  0  0  0
   -2.5678    7.3584    3.3791 C   0  0  0  0  0
    2.7028   -0.4626    0.6926 H   0  0  0  0  0
    2.0945   -0.7457   -0.9668 H   0  0  0  0  0
    1.3240   -1.5217    0.4239 H   0  0  0  0  0
    0.6418    3.9582   -0.2892 H   0  0  0  0  0
   -1.6712    3.5105    0.3975 H   0  0  0  0  0
   -0.8052   -0.6507    0.7871 H   0  0  0  0  0
    3.2606    1.3543   -0.2744 H   0  0  0  0  0
    5.1151    2.4240   -1.3683 H   0  0  0  0  0
    7.2988    2.8401   -0.0049 H   0  0  0  0  0
    7.7514    4.4565    0.5626 H   0  0  0  0  0
    9.7467    3.2147   -0.1869 H   0  0  0  0  0
    8.9973    2.8729   -1.7470 H   0  0  0  0  0
    9.8446    5.6087   -0.6833 H   0  0  0  0  0
   10.5611    4.7259   -2.0317 H   0  0  0  0  0
    8.9990    6.5486   -2.7861 H   0  0  0  0  0
    8.5111    4.9500   -3.3538 H   0  0  0  0  0
    7.3422    6.4546   -0.9526 H   0  0  0  0  0
    6.5566    6.1679   -2.5224 H   0  0  0  0  0
    3.8889    7.4940    0.5225 H   0  0  0  0  0
    1.5033    5.0865    1.9991 H   0  0  0  0  0
   -0.5644    5.7151    3.0777 H   0  0  0  0  0
    0.1576    9.8430    2.0912 H   0  0  0  0  0
    2.2529    9.2031    0.9757 H   0  0  0  0  0
   -3.4635    7.9007    3.6971 H   0  0  0  0  0
   -2.3236    6.6344    4.1629 H   0  0  0  0  0
   -2.8007    6.8540    2.4347 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  9 10  1  0  0  0
  9 37  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 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 38  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
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 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922012

>  <PubChem CID>
57395995

>  <Formula>
C23H26FN5O

>  <Molecular Weight>
407.493000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=NC(=NC(=C2)N3CCCCC3)NC4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=NC(=NC(=C2)N3CCCCC3)NC4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C23H26FN5O/c1-16-14-17(24)6-11-20(16)26-21-15-22(29-12-4-3-5-13-29)28-23(27-21)25-18-7-9-19(30-2)10-8-18/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28)

>  <InChI Key>
CZOLAOWNMUBTGH-UHFFFAOYSA-N

