
 CHEMBL1922002

 70 74  0  0  0  0  0  0  0  0999 V2000
    2.5982    0.9777    4.1228 C   0  0  0  0  0
    3.3874    0.7418    2.9627 O   0  0  0  0  0
    3.7276    1.8414    2.2228 C   0  0  0  0  0
    3.5977    3.1795    2.5983 C   0  0  0  0  0
    3.9783    4.2035    1.7316 C   0  0  0  0  0
    4.4983    3.9229    0.4644 C   0  0  0  0  0
    4.6663    2.5799    0.1033 C   0  0  0  0  0
    4.2757    1.5526    0.9724 C   0  0  0  0  0
    4.9593    4.9432   -0.3913 N   0  0  0  0  0
    4.4780    6.2719   -0.4541 C   0  0  0  0  0
    3.2117    6.5514   -0.1145 N   0  0  0  0  0
    2.8048    7.8275   -0.1427 C   0  0  0  0  0
    3.6364    8.8350   -0.4455 N   0  0  0  0  0
    4.8910    8.5519   -0.8258 C   0  0  0  0  0
    5.3487    7.2530   -0.8627 C   0  0  0  0  0
    5.7806    9.5908   -1.2020 N   0  0  0  0  0
    6.7587    9.8326   -0.1276 C   0  0  0  0  0
    7.7893   10.8622   -0.5909 C   0  0  0  0  0
    7.1166   12.1467   -1.0670 C   0  0  0  0  0
    6.0671   11.8398   -2.1325 C   0  0  0  0  0
    5.0612   10.8057   -1.6255 C   0  0  0  0  0
    1.4689    8.1033    0.1451 N   0  0  0  0  0
    0.5098    7.1512   -0.4003 C   0  0  0  0  0
    0.2116    7.4172   -1.8784 C   0  0  0  0  0
   -0.7644    8.5763   -2.0824 C   0  0  0  0  0
   -0.1873    9.9309   -2.0334 N   0  0  0  0  0
    1.0464   10.1643   -1.2391 C   0  0  0  0  0
    1.0618    9.5144    0.1547 C   0  0  0  0  0
   -0.1535   10.6321   -3.2533 C   0  0  0  0  0
   -1.2933   10.9934   -3.9721 C   0  0  0  0  0
   -1.1271   11.7058   -5.1847 C   0  0  0  0  0
    0.1330   12.0683   -5.6321 C   0  0  0  0  0
    1.2009   11.7029   -4.8527 C   0  0  0  0  0
    1.0730   11.0119   -3.7031 N   0  0  0  0  0
   -2.7048   10.7141   -3.5508 C   0  0  0  0  0
   -3.5006   11.8224   -3.6658 F   0  0  0  0  0
   -3.2932    9.7760   -4.3569 F   0  0  0  0  0
   -2.9029   10.2757   -2.2812 F   0  0  0  0  0
    3.1266    3.5280    3.8044 F   0  0  0  0  0
    2.2782    0.0052    4.5105 H   0  0  0  0  0
    1.6952    1.5496    3.8842 H   0  0  0  0  0
    3.1881    1.4664    4.9055 H   0  0  0  0  0
    3.8731    5.2294    2.0759 H   0  0  0  0  0
    5.0949    2.3156   -0.8589 H   0  0  0  0  0
    4.4013    0.5173    0.6681 H   0  0  0  0  0
    5.2484    4.6246   -1.3068 H   0  0  0  0  0
    6.3616    7.0255   -1.1646 H   0  0  0  0  0
    7.2950    8.9130    0.1347 H   0  0  0  0  0
    6.2531   10.1937    0.7782 H   0  0  0  0  0
    8.4826   11.0863    0.2278 H   0  0  0  0  0
    8.3834   10.4406   -1.4116 H   0  0  0  0  0
    6.6399   12.6486   -0.2155 H   0  0  0  0  0
    7.8679   12.8352   -1.4689 H   0  0  0  0  0
    5.5445   12.7595   -2.4160 H   0  0  0  0  0
    6.5655   11.4586   -3.0320 H   0  0  0  0  0
    4.4836   11.2377   -0.7967 H   0  0  0  0  0
    4.3666   10.5715   -2.4431 H   0  0  0  0  0
   -0.4162    7.2057    0.1857 H   0  0  0  0  0
    0.8530    6.1160   -0.2777 H   0  0  0  0  0
    1.1264    7.5604   -2.4649 H   0  0  0  0  0
   -0.2738    6.5131   -2.2713 H   0  0  0  0  0
   -1.2652    8.4039   -3.0444 H   0  0  0  0  0
   -1.5564    8.5192   -1.3246 H   0  0  0  0  0
    1.9227    9.8514   -1.8135 H   0  0  0  0  0
    1.1321   11.2478   -1.0715 H   0  0  0  0  0
    1.7399   10.0765    0.8100 H   0  0  0  0  0
    0.0698    9.6000    0.6177 H   0  0  0  0  0
   -1.9989   11.9950   -5.7689 H   0  0  0  0  0
    0.2735   12.6277   -6.5505 H   0  0  0  0  0
    2.2202   11.9601   -5.1277 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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 39  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  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 47  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 28 67  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 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  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>
CHEMBL1922002

>  <PubChem CID>
57399458

>  <Formula>
C27H31F4N7O

>  <Molecular Weight>
545.587000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=C(C=C(C=C1)NC2=NC(=NC(=C2)N3CCCCC3)N4CCCN(CC4)C5=C(C=CC=N5)C(F)(F)F)F

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)NC2=NC(=NC(=C2)N3CCCCC3)N4CCCN(CC4)C5=C(C=CC=N5)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C27H31F4N7O/c1-39-22-9-8-19(17-21(22)28)33-23-18-24(36-11-3-2-4-12-36)35-26(34-23)38-14-6-13-37(15-16-38)25-20(27(29,30)31)7-5-10-32-25/h5,7-10,17-18H,2-4,6,11-16H2,1H3,(H,33,34,35)

>  <InChI Key>
LCIKEMYKFMOEGG-UHFFFAOYSA-N

