
 CHEMBL1922016

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.6129   -0.1635   -1.8047 C   0  0  0  0  0
    2.2959    1.0964   -1.2192 O   0  0  0  0  0
    3.3097    2.0152   -1.2205 C   0  0  0  0  0
    2.9231    3.3532   -1.1433 C   0  0  0  0  0
    3.8844    4.3764   -1.1425 C   0  0  0  0  0
    5.2559    4.0844   -1.1937 C   0  0  0  0  0
    5.6154    2.7325   -1.2434 C   0  0  0  0  0
    4.6625    1.7084   -1.2543 C   0  0  0  0  0
    6.1900    5.1334   -1.1958 N   0  0  0  0  0
    7.5851    5.1528   -1.2912 C   0  0  0  0  0
    8.1785    6.3533   -1.2025 N   0  0  0  0  0
    9.5235    6.4322   -1.3086 C   0  0  0  0  0
   10.2507    5.2829   -1.5629 C   0  0  0  0  0
    9.5837    4.0824   -1.5657 C   0  0  0  0  0
    8.2620    4.0143   -1.4517 N   0  0  0  0  0
   10.2587    2.8634   -1.7211 N   0  0  0  0  0
   11.4601    2.4637   -1.0957 C   0  0  0  0  0
   11.9127    3.0027    0.1144 C   0  0  0  0  0
   13.1107    2.5677    0.6797 C   0  0  0  0  0
   13.8812    1.5830    0.0693 C   0  0  0  0  0
   13.4188    1.0157   -1.1195 C   0  0  0  0  0
   12.2086    1.4443   -1.6867 C   0  0  0  0  0
   15.0797    1.0750    0.4932 O   0  0  0  0  0
   15.5981    1.5754    1.7209 C   0  0  0  0  0
   13.4928    3.1407    1.8364 F   0  0  0  0  0
   10.1799    7.6994   -1.1923 N   0  0  0  0  0
    9.2127    8.7484   -0.8078 C   0  0  0  0  0
    9.7790   10.1702   -0.7277 C   0  0  0  0  0
   10.7123   10.3774    0.4627 C   0  0  0  0  0
   12.1637   10.0167    0.1731 C   0  0  0  0  0
   12.3546    8.8542   -0.7923 C   0  0  0  0  0
   11.4686    7.6524   -0.4695 C   0  0  0  0  0
    1.6976   -0.7626   -1.8292 H   0  0  0  0  0
    3.3460   -0.7152   -1.2063 H   0  0  0  0  0
    2.9618   -0.0395   -2.8362 H   0  0  0  0  0
    1.8670    3.6044   -1.0996 H   0  0  0  0  0
    3.5421    5.4064   -1.1005 H   0  0  0  0  0
    6.6555    2.4284   -1.2667 H   0  0  0  0  0
    5.0224    0.6866   -1.2757 H   0  0  0  0  0
    5.8365    6.0744   -1.1172 H   0  0  0  0  0
   11.3112    5.2877   -1.7601 H   0  0  0  0  0
    9.5609    2.1237   -1.6874 H   0  0  0  0  0
   11.3405    3.7575    0.6457 H   0  0  0  0  0
   13.9925    0.2433   -1.6136 H   0  0  0  0  0
   11.8718    0.9946   -2.6189 H   0  0  0  0  0
   16.5524    1.0728    1.9077 H   0  0  0  0  0
   14.9301    1.3377    2.5547 H   0  0  0  0  0
   15.7988    2.6486    1.6588 H   0  0  0  0  0
    8.7461    8.5009    0.1555 H   0  0  0  0  0
    8.4160    8.7896   -1.5624 H   0  0  0  0  0
   10.2595   10.4623   -1.6680 H   0  0  0  0  0
    8.9265   10.8490   -0.5960 H   0  0  0  0  0
   10.6799   11.4284    0.7746 H   0  0  0  0  0
   10.3538    9.7995    1.3240 H   0  0  0  0  0
   12.6826   10.8928   -0.2355 H   0  0  0  0  0
   12.6630    9.7873    1.1231 H   0  0  0  0  0
   12.1985    9.1844   -1.8272 H   0  0  0  0  0
   13.4073    8.5500   -0.7327 H   0  0  0  0  0
   12.0723    6.7947   -0.7765 H   0  0  0  0  0
   11.3052    7.5422    0.6093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  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
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  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 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 26 32  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922016

>  <PubChem CID>
57390716

>  <Formula>
C24H28FN5O2

>  <Molecular Weight>
437.519000

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

>  <XlogP>
5.7

>  <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)N4CCCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC(=CC(=N2)NC3=CC(=C(C=C3)OC)F)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C24H28FN5O2/c1-31-19-10-7-17(8-11-19)27-24-28-22(26-18-9-12-21(32-2)20(25)15-18)16-23(29-24)30-13-5-3-4-6-14-30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,26,27,28,29)

>  <InChI Key>
GYNPFZPNBMSFQM-UHFFFAOYSA-N

