
 CHEMBL1922001

 72 76  0  0  0  0  0  0  0  0999 V2000
    8.3381    2.9764   -3.9658 C   0  0  0  0  0
    7.8953    2.3133   -2.6966 C   0  0  0  0  0
    6.6969    2.6852   -2.0731 C   0  0  0  0  0
    6.2848    2.1133   -0.8567 C   0  0  0  0  0
    7.0812    1.1016   -0.2843 C   0  0  0  0  0
    8.2890    0.7383   -0.9038 C   0  0  0  0  0
    8.6955    1.3423   -2.0939 C   0  0  0  0  0
    6.7165    0.4618    1.0269 C   0  0  0  0  0
    5.0994    2.5332   -0.2150 N   0  0  0  0  0
    4.4756    3.7938   -0.2225 C   0  0  0  0  0
    3.1407    3.8306   -0.0633 N   0  0  0  0  0
    2.5421    5.0310    0.0018 C   0  0  0  0  0
    3.2184    6.1816   -0.1116 N   0  0  0  0  0
    4.5368    6.1377   -0.3290 C   0  0  0  0  0
    5.2195    4.9465   -0.3385 C   0  0  0  0  0
    5.2624    7.3217   -0.5994 N   0  0  0  0  0
    5.9043    7.8271    0.6218 C   0  0  0  0  0
    6.8124    9.0038    0.2593 C   0  0  0  0  0
    6.0532   10.0847   -0.5101 C   0  0  0  0  0
    5.3271    9.4898   -1.7151 C   0  0  0  0  0
    4.4345    8.3267   -1.2840 C   0  0  0  0  0
    1.1739    5.0851    0.2298 N   0  0  0  0  0
    0.3476    4.2338   -0.6076 C   0  0  0  0  0
   -0.0996    4.9437   -1.8818 C   0  0  0  0  0
   -1.1349    6.0388   -1.6205 C   0  0  0  0  0
   -0.5301    7.3588   -1.3688 N   0  0  0  0  0
    0.5022    7.4833   -0.3181 C   0  0  0  0  0
    0.5962    6.3431    0.7175 C   0  0  0  0  0
   -1.3629    8.4472   -1.6385 C   0  0  0  0  0
   -0.9421    9.7695   -1.8320 C   0  0  0  0  0
   -1.9139   10.7570   -2.1281 C   0  0  0  0  0
   -3.2515   10.4264   -2.2730 C   0  0  0  0  0
   -3.5851    9.1101   -2.0909 C   0  0  0  0  0
   -2.6883    8.1520   -1.7769 N   0  0  0  0  0
    0.4753   10.2599   -1.7598 C   0  0  0  0  0
    0.6998   11.3194   -2.5970 F   0  0  0  0  0
    0.7926   10.7290   -0.5195 F   0  0  0  0  0
    1.4482    9.3734   -2.0813 F   0  0  0  0  0
    7.5365    3.5809   -4.4038 H   0  0  0  0  0
    8.6277    2.2254   -4.7082 H   0  0  0  0  0
    9.1911    3.6339   -3.7676 H   0  0  0  0  0
    6.0723    3.4363   -2.5523 H   0  0  0  0  0
    8.9339   -0.0143   -0.4516 H   0  0  0  0  0
    9.6410    1.0511   -2.5465 H   0  0  0  0  0
    7.3304   -0.4255    1.2218 H   0  0  0  0  0
    5.6722    0.1324    1.0231 H   0  0  0  0  0
    6.8737    1.1694    1.8473 H   0  0  0  0  0
    4.4016    1.8043   -0.1198 H   0  0  0  0  0
    6.2934    4.9301   -0.4662 H   0  0  0  0  0
    6.5176    7.0508    1.0954 H   0  0  0  0  0
    5.1482    8.1477    1.3518 H   0  0  0  0  0
    7.2465    9.4312    1.1698 H   0  0  0  0  0
    7.6441    8.6430   -0.3579 H   0  0  0  0  0
    5.3230   10.5627    0.1554 H   0  0  0  0  0
    6.7478   10.8647   -0.8410 H   0  0  0  0  0
    4.7240   10.2598   -2.2069 H   0  0  0  0  0
    6.0649    9.1371   -2.4460 H   0  0  0  0  0
    3.6383    8.7022   -0.6283 H   0  0  0  0  0
    3.9691    7.8951   -2.1797 H   0  0  0  0  0
   -0.5309    3.9147   -0.0328 H   0  0  0  0  0
    0.8637    3.3047   -0.8816 H   0  0  0  0  0
    0.7563    5.3393   -2.4416 H   0  0  0  0  0
   -0.5750    4.1862   -2.5208 H   0  0  0  0  0
   -1.7412    6.0854   -2.5375 H   0  0  0  0  0
   -1.8156    5.7603   -0.8036 H   0  0  0  0  0
    1.4593    7.5967   -0.8263 H   0  0  0  0  0
    0.3331    8.3991    0.2617 H   0  0  0  0  0
    1.1958    6.6944    1.5676 H   0  0  0  0  0
   -0.3989    6.1421    1.1329 H   0  0  0  0  0
   -1.6146   11.7952   -2.2726 H   0  0  0  0  0
   -3.9964   11.1698   -2.5274 H   0  0  0  0  0
   -4.6093    8.7675   -2.2008 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 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  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 49  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 68  1  0  0  0
 28 69  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 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 72  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>
CHEMBL1922001

>  <PubChem CID>
57395994

>  <Formula>
C28H34F3N7

>  <Molecular Weight>
525.624000

>  <IUPAC Name>
N-(2,5-dimethylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-amine

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)NC2=NC(=NC(=C2)N3CCCCC3)N4CCCN(CC4)C5=C(C=CC=N5)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)NC2=NC(=NC(=C2)N3CCCCC3)N4CCCN(CC4)C5=C(C=CC=N5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H34F3N7/c1-20-9-10-21(2)23(18-20)33-24-19-25(36-12-4-3-5-13-36)35-27(34-24)38-15-7-14-37(16-17-38)26-22(28(29,30)31)8-6-11-32-26/h6,8-11,18-19H,3-5,7,12-17H2,1-2H3,(H,33,34,35)

>  <InChI Key>
LCAIIGMHVYEWEQ-UHFFFAOYSA-N

