
 BDBM85397

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.0271   -0.9004    0.7366 C   0  0  0  0  0
    2.7179    0.2053   -0.2703 C   0  0  0  0  0
    3.1455    1.5186    0.2437 N   0  0  0  0  0
    2.0913    2.4527    0.4053 C   0  0  0  0  0
    1.9867    3.6808   -0.2881 C   0  0  0  0  0
    0.8060    4.4488   -0.1833 C   0  0  0  0  0
   -0.2661    4.0437    0.6214 C   0  0  0  0  0
   -0.1357    2.8712    1.3624 C   0  0  0  0  0
    1.0192    2.0947    1.2522 C   0  0  0  0  0
   -1.5575    4.8251    0.6478 C   0  0  0  0  0
   -2.5141    4.4837   -0.5154 C   0  0  0  0  0
   -2.9852    3.0262   -0.4858 C   0  0  0  0  0
   -3.7330    5.4097   -0.4717 C   0  0  0  0  0
    3.2323    4.3051   -1.4247 S   0  0  0  0  0
    3.7687    5.7438   -0.4620 C   0  0  0  0  0
    4.5298    1.7632    0.1546 C   0  0  0  0  0
    5.2640    0.9655   -0.6450 N   0  0  0  0  0
    6.5900    1.1431   -0.6836 C   0  0  0  0  0
    7.2186    2.0705    0.1105 C   0  0  0  0  0
    6.4285    2.8865    0.9016 C   0  0  0  0  0
    5.0894    2.7187    0.9264 N   0  0  0  0  0
    7.0349    3.8514    1.7335 N   0  0  0  0  0
    8.0710    4.6854    1.1148 C   0  0  0  0  0
    8.9100    5.3429    2.2147 C   0  0  0  0  0
    8.0435    6.0337    3.2214 C   0  0  0  0  0
    6.7373    5.7257    3.3571 C   0  0  0  0  0
    6.0768    4.5798    2.5895 C   0  0  0  0  0
    5.8748    6.5419    4.2524 C   0  0  0  0  0
    4.8508    5.9640    5.0146 C   0  0  0  0  0
    4.0305    6.7635    5.8093 C   0  0  0  0  0
    4.1993    8.1410    5.8671 C   0  0  0  0  0
    5.2053    8.7348    5.1134 C   0  0  0  0  0
    6.0295    7.9400    4.3098 C   0  0  0  0  0
    3.0571    6.1920    6.5320 F   0  0  0  0  0
    7.3713    0.2419   -1.5882 C   0  0  0  0  0
    2.6733   -1.8648    0.3594 H   0  0  0  0  0
    2.5353   -0.7111    1.6962 H   0  0  0  0  0
    4.1011   -0.9883    0.9287 H   0  0  0  0  0
    1.6388    0.1803   -0.4746 H   0  0  0  0  0
    3.1771   -0.0240   -1.2406 H   0  0  0  0  0
    0.7077    5.3633   -0.7660 H   0  0  0  0  0
   -0.9447    2.5294    2.0038 H   0  0  0  0  0
    1.0732    1.1746    1.8289 H   0  0  0  0  0
   -1.3125    5.8952    0.6190 H   0  0  0  0  0
   -2.0623    4.6657    1.6098 H   0  0  0  0  0
   -1.9969    4.6523   -1.4687 H   0  0  0  0  0
   -3.4416    2.7748    0.4775 H   0  0  0  0  0
   -2.1554    2.3353   -0.6633 H   0  0  0  0  0
   -3.7285    2.8413   -1.2692 H   0  0  0  0  0
   -4.2952    5.2815    0.4598 H   0  0  0  0  0
   -4.4112    5.2009   -1.3061 H   0  0  0  0  0
   -3.4290    6.4589   -0.5443 H   0  0  0  0  0
    4.8168    5.9618   -0.6837 H   0  0  0  0  0
    3.6700    5.5662    0.6112 H   0  0  0  0  0
    3.1654    6.6170   -0.7258 H   0  0  0  0  0
    8.2971    2.1307    0.1185 H   0  0  0  0  0
    7.6026    5.4496    0.4796 H   0  0  0  0  0
    8.7620    4.1233    0.4796 H   0  0  0  0  0
    9.5884    6.0709    1.7560 H   0  0  0  0  0
    9.5262    4.5960    2.7289 H   0  0  0  0  0
    8.5152    6.8131    3.8120 H   0  0  0  0  0
    5.6466    3.8650    3.3008 H   0  0  0  0  0
    5.2722    5.0113    1.9866 H   0  0  0  0  0
    4.6725    4.8934    5.0200 H   0  0  0  0  0
    3.5454    8.7386    6.4934 H   0  0  0  0  0
    5.3468    9.8121    5.1410 H   0  0  0  0  0
    6.7907    8.4365    3.7096 H   0  0  0  0  0
    8.2883    0.7291   -1.9351 H   0  0  0  0  0
    6.7788   -0.0136   -2.4733 H   0  0  0  0  0
    7.6344   -0.6806   -1.0626 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 16  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 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 27  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  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
M  END

>  <Chemical Name>
BDBM85397

>  <PubChem CID>
57340109

>  <Formula>
C29H35FN4S

>  <Molecular Weight>
490.685000

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

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C29H35FN4S/c1-6-34(26-13-12-22(15-20(2)3)17-27(26)35-5)29-31-21(4)16-28(32-29)33-14-8-10-24(19-33)23-9-7-11-25(30)18-23/h7,9-13,16-18,20H,6,8,14-15,19H2,1-5H3

>  <InChI Key>
NHTLBEYBUKBCCQ-UHFFFAOYSA-N

