
 BDBM85398

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.5859    2.4294   -2.3639 C   0  0  0  0  0
    2.3521    2.2105   -0.8693 C   0  0  0  0  0
    3.2468    1.1829   -0.3111 N   0  0  0  0  0
    2.6734   -0.0682    0.0070 C   0  0  0  0  0
    2.8725   -0.7433    1.2304 C   0  0  0  0  0
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    0.5129   -3.7519    0.9350 C   0  0  0  0  0
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   -1.7662   -2.5839    1.0219 C   0  0  0  0  0
   -1.4375   -4.7998    2.1270 C   0  0  0  0  0
    3.9051   -0.0257    2.6645 Br  0  0  0  0  0
    4.5980    1.5740   -0.2098 C   0  0  0  0  0
    4.8787    2.8878   -0.2348 N   0  0  0  0  0
    6.1653    3.2633   -0.2257 C   0  0  0  0  0
    7.1900    2.3473   -0.1845 C   0  0  0  0  0
    6.8623    1.0060   -0.1302 C   0  0  0  0  0
    5.5626    0.6371   -0.1563 N   0  0  0  0  0
    7.8497    0.0059   -0.1249 N   0  0  0  0  0
    9.1608    0.2861    0.4617 C   0  0  0  0  0
   10.1909   -0.7046   -0.0892 C   0  0  0  0  0
    9.7104   -2.1187   -0.0009 C   0  0  0  0  0
    8.4048   -2.4175    0.1568 C   0  0  0  0  0
    7.3123   -1.3458    0.1466 C   0  0  0  0  0
    7.9882   -3.8334    0.3418 C   0  0  0  0  0
    6.7856   -4.3245   -0.1817 C   0  0  0  0  0
    6.4148   -5.6523    0.0261 C   0  0  0  0  0
    7.2169   -6.5223    0.7537 C   0  0  0  0  0
    8.4086   -6.0553    1.2916 C   0  0  0  0  0
    8.7851   -4.7212    1.0935 C   0  0  0  0  0
    5.2615   -6.1009   -0.4866 F   0  0  0  0  0
    6.4353    4.7357   -0.2460 C   0  0  0  0  0
    1.8523    3.1400   -2.7578 H   0  0  0  0  0
    2.4962    1.5004   -2.9324 H   0  0  0  0  0
    3.5823    2.8372   -2.5663 H   0  0  0  0  0
    1.2987    1.9421   -0.7157 H   0  0  0  0  0
    2.4639    3.1624   -0.3332 H   0  0  0  0  0
    2.3463   -2.4329    2.4791 H   0  0  0  0  0
    0.4333   -2.2801   -1.3635 H   0  0  0  0  0
    1.6045   -0.2252   -1.8767 H   0  0  0  0  0
    1.1671   -4.4384    1.4883 H   0  0  0  0  0
    0.2520   -4.2803    0.0078 H   0  0  0  0  0
   -0.4828   -2.9681    2.6932 H   0  0  0  0  0
   -2.0217   -2.9996    0.0410 H   0  0  0  0  0
   -1.3702   -1.5744    0.8742 H   0  0  0  0  0
   -2.6932   -2.4832    1.5966 H   0  0  0  0  0
   -1.7509   -5.3459    1.2311 H   0  0  0  0  0
   -2.3255   -4.6261    2.7440 H   0  0  0  0  0
   -0.7564   -5.4405    2.6960 H   0  0  0  0  0
    8.2093    2.6999   -0.2179 H   0  0  0  0  0
    9.1015    0.2132    1.5553 H   0  0  0  0  0
    9.5418    1.2820    0.2239 H   0  0  0  0  0
   11.1231   -0.5991    0.4781 H   0  0  0  0  0
   10.4179   -0.4758   -1.1371 H   0  0  0  0  0
   10.4726   -2.8866   -0.0634 H   0  0  0  0  0
    6.5881   -1.5915   -0.6387 H   0  0  0  0  0
    6.8067   -1.3618    1.1218 H   0  0  0  0  0
    6.1174   -3.7043   -0.7707 H   0  0  0  0  0
    6.9046   -7.5510    0.8974 H   0  0  0  0  0
    9.0466   -6.7192    1.8706 H   0  0  0  0  0
    9.7122   -4.3807    1.5512 H   0  0  0  0  0
    7.4897    4.9528   -0.4434 H   0  0  0  0  0
    6.1664    5.1744    0.7198 H   0  0  0  0  0
    5.8412    5.2151   -1.0301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
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  7 10  1  0  0  0
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 24 25  2  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
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 32 63  1  0  0  0
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 34 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
BDBM85398

>  <PubChem CID>
57340110

>  <Formula>
C28H32BrFN4

>  <Molecular Weight>
523.494000

>  <IUPAC Name>
N-[2-bromo-4-(2-methylpropyl)phenyl]-N-ethyl-4-[5-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methylpyrimidin-2-amine

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(C1=C(C=C(C=C1)CC(C)C)Br)C2=NC(=CC(=N2)N3CCC=C(C3)C4=CC(=CC=C4)F)C

>  <Isomeric SMILES>
CCN(C1=C(C=C(C=C1)CC(C)C)Br)C2=NC(=CC(=N2)N3CCC=C(C3)C4=CC(=CC=C4)F)C

>  <InChI Std. ID>
InChI=1S/C28H32BrFN4/c1-5-34(26-12-11-21(14-19(2)3)16-25(26)29)28-31-20(4)15-27(32-28)33-13-7-9-23(18-33)22-8-6-10-24(30)17-22/h6,8-12,15-17,19H,5,7,13-14,18H2,1-4H3

>  <InChI Key>
LHHWPOJOJLAJFX-UHFFFAOYSA-N

