
 CHEMBL1922003

 69 73  0  0  0  0  0  0  0  0999 V2000
    5.6257    2.3927    0.3217 C   0  0  0  0  0
    4.8557    1.4870    1.2435 C   0  0  0  0  0
    3.4420    1.4446    1.2506 C   0  0  0  0  0
    2.8121    0.6169    2.1950 C   0  0  0  0  0
    3.5432   -0.2043    3.0588 C   0  0  0  0  0
    4.9292   -0.1921    3.0123 C   0  0  0  0  0
    5.5712    0.6493    2.1124 C   0  0  0  0  0
    6.9124    0.6623    2.1011 F   0  0  0  0  0
    2.7100    2.3427    0.4440 N   0  0  0  0  0
    1.3181    2.4742    0.2173 C   0  0  0  0  0
    0.4654    1.4598    0.4166 N   0  0  0  0  0
   -0.8396    1.6725    0.2054 C   0  0  0  0  0
   -1.3216    2.8819   -0.1284 N   0  0  0  0  0
   -0.4832    3.9181   -0.2758 C   0  0  0  0  0
    0.8743    3.7220   -0.1664 C   0  0  0  0  0
   -0.9898    5.2160   -0.5570 N   0  0  0  0  0
   -0.5451    6.2119    0.4392 C   0  0  0  0  0
   -1.0015    7.6107    0.0271 C   0  0  0  0  0
   -2.5094    7.6586   -0.1860 C   0  0  0  0  0
   -2.9336    6.5925   -1.1903 C   0  0  0  0  0
   -2.4507    5.2053   -0.7645 C   0  0  0  0  0
   -1.7614    0.6180    0.3660 N   0  0  0  0  0
   -2.8415    0.7084   -0.6196 C   0  0  0  0  0
   -3.9845   -0.2682   -0.3681 C   0  0  0  0  0
   -3.6026   -1.7039   -0.6962 C   0  0  0  0  0
   -3.0113   -2.4345    0.4307 N   0  0  0  0  0
   -2.1076   -1.6689    1.3309 C   0  0  0  0  0
   -1.1446   -0.7012    0.6105 C   0  0  0  0  0
   -3.8545   -3.3231    1.1254 C   0  0  0  0  0
   -4.5429   -4.3807    0.5172 C   0  0  0  0  0
   -5.4070   -5.1714    1.3166 C   0  0  0  0  0
   -5.5169   -4.9467    2.6754 C   0  0  0  0  0
   -4.7633   -3.9316    3.2068 C   0  0  0  0  0
   -3.9589   -3.1404    2.4671 N   0  0  0  0  0
   -4.4234   -4.7535   -0.9299 C   0  0  0  0  0
   -4.5787   -6.0966   -1.1351 F   0  0  0  0  0
   -5.3912   -4.1721   -1.6959 F   0  0  0  0  0
   -3.2369   -4.4484   -1.5236 F   0  0  0  0  0
    5.2235    3.4109    0.3516 H   0  0  0  0  0
    5.5787    2.0124   -0.7033 H   0  0  0  0  0
    6.6793    2.4674    0.6095 H   0  0  0  0  0
    1.7297    0.6035    2.2823 H   0  0  0  0  0
    3.0225   -0.8394    3.7706 H   0  0  0  0  0
    5.5156   -0.8171    3.6777 H   0  0  0  0  0
    3.2275    2.6806   -0.3581 H   0  0  0  0  0
    1.5741    4.5288   -0.3322 H   0  0  0  0  0
    0.5464    6.2434    0.5251 H   0  0  0  0  0
   -0.9489    5.9638    1.4298 H   0  0  0  0  0
   -0.7109    8.3358    0.7957 H   0  0  0  0  0
   -0.4942    7.9032   -0.9009 H   0  0  0  0  0
   -3.0221    7.4933    0.7694 H   0  0  0  0  0
   -2.8048    8.6509   -0.5443 H   0  0  0  0  0
   -4.0247    6.5907   -1.2887 H   0  0  0  0  0
   -2.5196    6.8386   -2.1760 H   0  0  0  0  0
   -2.9725    4.9080    0.1556 H   0  0  0  0  0
   -2.7225    4.4974   -1.5583 H   0  0  0  0  0
   -2.4413    0.5671   -1.6328 H   0  0  0  0  0
   -3.3037    1.7033   -0.5932 H   0  0  0  0  0
   -4.3770   -0.1724    0.6503 H   0  0  0  0  0
   -4.7994    0.0169   -1.0451 H   0  0  0  0  0
   -4.5119   -2.1901   -1.0585 H   0  0  0  0  0
   -2.8989   -1.7381   -1.5371 H   0  0  0  0  0
   -2.6793   -1.0994    2.0763 H   0  0  0  0  0
   -1.4862   -2.3956    1.8726 H   0  0  0  0  0
   -0.2969   -0.5916    1.2986 H   0  0  0  0  0
   -0.7614   -1.1340   -0.3215 H   0  0  0  0  0
   -5.9727   -5.9823    0.8653 H   0  0  0  0  0
   -6.1564   -5.5552    3.2991 H   0  0  0  0  0
   -4.7788   -3.7110    4.2684 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  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 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 46  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
 33 69  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922003

>  <PubChem CID>
57394238

>  <Formula>
C27H31F4N7

>  <Molecular Weight>
529.588000

>  <IUPAC Name>
N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-amine

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(C=CC=C1F)NC2=NC(=NC(=C2)N3CCCCC3)N4CCCN(CC4)C5=C(C=CC=N5)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C=CC=C1F)NC2=NC(=NC(=C2)N3CCCCC3)N4CCCN(CC4)C5=C(C=CC=N5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H31F4N7/c1-19-21(28)9-5-10-22(19)33-23-18-24(36-12-3-2-4-13-36)35-26(34-23)38-15-7-14-37(16-17-38)25-20(27(29,30)31)8-6-11-32-25/h5-6,8-11,18H,2-4,7,12-17H2,1H3,(H,33,34,35)

>  <InChI Key>
JQZOIEVXGHBFNL-UHFFFAOYSA-N

