
 CHEMBL1922024

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.0398    0.6312    2.2274 C   0  0  0  0  0
    2.2652    0.4339    1.5342 O   0  0  0  0  0
    2.9450    1.5681    1.1894 C   0  0  0  0  0
    4.3158    1.4034    1.0160 C   0  0  0  0  0
    5.1186    2.4819    0.6320 C   0  0  0  0  0
    4.5735    3.7483    0.3989 C   0  0  0  0  0
    3.1894    3.8974    0.5721 C   0  0  0  0  0
    2.3793    2.8201    0.9625 C   0  0  0  0  0
    5.3231    4.8325   -0.0702 N   0  0  0  0  0
    6.5631    4.9089   -0.7057 C   0  0  0  0  0
    6.9916    6.1474   -1.0003 N   0  0  0  0  0
    8.1601    6.2850   -1.6527 C   0  0  0  0  0
    8.8576    5.1686   -2.0621 C   0  0  0  0  0
    8.3937    3.9345   -1.6707 C   0  0  0  0  0
    7.2426    3.7967   -1.0141 N   0  0  0  0  0
    9.1027    2.7592   -1.9583 N   0  0  0  0  0
   10.4941    2.5552   -1.9696 C   0  0  0  0  0
   11.0159    1.4884   -2.7041 C   0  0  0  0  0
   12.3965    1.3120   -2.8183 C   0  0  0  0  0
   13.2892    2.1851   -2.1939 C   0  0  0  0  0
   12.7710    3.2169   -1.4117 C   0  0  0  0  0
   11.3901    3.3968   -1.2972 C   0  0  0  0  0
   14.6551    2.1585   -2.2481 O   0  0  0  0  0
   15.2416    1.2493   -3.1705 C   0  0  0  0  0
   12.8280    0.2811   -3.5597 F   0  0  0  0  0
    8.6927    7.5719   -1.9368 N   0  0  0  0  0
   10.0606    7.7326   -1.3962 C   0  0  0  0  0
   10.6317    9.1008   -1.7674 C   0  0  0  0  0
    9.7338   10.2490   -1.2615 C   0  0  0  0  0
    8.3674   10.0134   -1.9481 C   0  0  0  0  0
    7.7709    8.6587   -1.5560 C   0  0  0  0  0
    9.6238   10.3204    0.2197 N   0  0  0  0  0
   10.9024   10.3292    0.9524 C   0  0  0  0  0
   11.6603   11.6551    0.8669 C   0  0  0  0  0
   10.7865   12.8119    1.3391 C   0  0  0  0  0
    9.4454   12.8028    0.6143 C   0  0  0  0  0
    8.7807   11.4271    0.7107 C   0  0  0  0  0
    0.6775   -0.3515    2.5450 H   0  0  0  0  0
    0.2771    1.0688    1.5765 H   0  0  0  0  0
    1.1910    1.2395    3.1254 H   0  0  0  0  0
    4.7698    0.4300    1.1813 H   0  0  0  0  0
    6.1849    2.3071    0.5284 H   0  0  0  0  0
    2.7169    4.8570    0.3747 H   0  0  0  0  0
    1.3109    2.9853    1.0474 H   0  0  0  0  0
    4.9113    5.7515   -0.0172 H   0  0  0  0  0
    9.7480    5.2557   -2.6679 H   0  0  0  0  0
    8.5748    1.9608   -1.6126 H   0  0  0  0  0
   10.3561    0.8042   -3.2296 H   0  0  0  0  0
   13.4454    3.8959   -0.8952 H   0  0  0  0  0
   11.0283    4.2046   -0.6659 H   0  0  0  0  0
   16.3188    1.4415   -3.1851 H   0  0  0  0  0
   14.8658    1.4093   -4.1867 H   0  0  0  0  0
   15.0924    0.2158   -2.8439 H   0  0  0  0  0
   10.7430    6.9850   -1.8168 H   0  0  0  0  0
   10.0602    7.5971   -0.3071 H   0  0  0  0  0
   11.6601    9.1958   -1.4048 H   0  0  0  0  0
   10.7089    9.1667   -2.8621 H   0  0  0  0  0
   10.1532   11.1873   -1.6445 H   0  0  0  0  0
    7.6554   10.8149   -1.7326 H   0  0  0  0  0
    8.5088   10.0387   -3.0379 H   0  0  0  0  0
    7.5606    8.6399   -0.4791 H   0  0  0  0  0
    6.8170    8.5440   -2.0890 H   0  0  0  0  0
   11.5549    9.5050    0.6506 H   0  0  0  0  0
   10.6851   10.1197    2.0089 H   0  0  0  0  0
   12.5611   11.6030    1.4894 H   0  0  0  0  0
   11.9936   11.8360   -0.1615 H   0  0  0  0  0
   10.6143   12.7189    2.4191 H   0  0  0  0  0
   11.2995   13.7662    1.1786 H   0  0  0  0  0
    8.7871   13.5597    1.0557 H   0  0  0  0  0
    9.5901   13.0835   -0.4354 H   0  0  0  0  0
    8.5412   11.2268    1.7639 H   0  0  0  0  0
    7.8067   11.4520    0.2150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  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 46  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  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 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 26 31  1  0  0  0
 26 27  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
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922024

>  <PubChem CID>
57401227

>  <Formula>
C28H35FN6O2

>  <Molecular Weight>
506.626000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCC(CC4)N5CCCCC5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCC(CC4)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C28H35FN6O2/c1-36-23-9-6-20(7-10-23)31-28-32-26(30-21-8-11-25(37-2)24(29)18-21)19-27(33-28)35-16-12-22(13-17-35)34-14-4-3-5-15-34/h6-11,18-19,22H,3-5,12-17H2,1-2H3,(H2,30,31,32,33)

>  <InChI Key>
HNGUGPWVISDANL-UHFFFAOYSA-N

