60167843
  -OEChem-04262405202D

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    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6613    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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  7 32  1  0  0  0  0
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  8 33  1  0  0  0  0
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  9 35  1  0  0  0  0
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 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 27 57  1  0  0  0  0
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 29 31  1  0  0  0  0
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 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHQAQAAAADQjBHww/8JfIEACgAzZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-fluoro-2-(2-isopropylphenyl)-N-[[1-(6-methyl-3-pyridyl)-4-piperidyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-N-[[1-(6-methyl-3-pyridinyl)-4-piperidinyl]methyl]-2-(2-propan-2-ylphenyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-<I>N</I>-[[1-(6-methylpyridin-3-yl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-fluoro-N-[[1-(6-methylpyridin-3-yl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-N-[[1-(6-methylpyridin-3-yl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[[1-(6-methyl-3-pyridyl)-4-piperidyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30FN5/c1-17(2)21-6-4-5-7-22(21)24-29-16-23(26)25(30-24)28-14-19-10-12-31(13-11-19)20-9-8-18(3)27-15-20/h4-9,15-17,19H,10-14H2,1-3H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JVKHCOYXHOJRAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
419.24852414

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30FN5

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C=C1)N2CCC(CC2)CNC3=NC(=NC=C3F)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C=C1)N2CCC(CC2)CNC3=NC(=NC=C3F)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.24852414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
16  19  8
17  18  8
19  24  8
22  23  8
22  29  8
23  28  8
28  30  8
29  31  8
30  31  8
4  15  8
4  18  8
5  16  8
5  20  8
6  20  8
6  24  8

$$$$