60167851
  -OEChem-04242416572D

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    3.0000    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5970   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
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  5 30  1  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
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  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60167851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHQAQAAAADYjBGww/sJbIEACgAjJnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-[4-(3-pyridinyl)phenyl]propan-2-yl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[2-(4-pyridin-3-ylphenyl)propan-2-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-(4-pyridin-3-ylphenyl)propan-2-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[2-(4-pyridin-3-ylphenyl)propan-2-yl]pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27FN4/c1-18(2)22-9-5-6-10-23(22)25-30-17-24(28)26(31-25)32-27(3,4)21-13-11-19(12-14-21)20-8-7-15-29-16-20/h5-18H,1-4H3,(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
JWYFABAOKDNNSW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
426.22197504

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27FN4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)C4=CN=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)C4=CN=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.22197504

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  17  8
11  18  8
12  22  8
14  15  8
14  23  8
15  24  8
16  17  8
16  18  8
22  26  8
23  27  8
24  28  8
25  29  8
25  30  8
27  28  8
29  31  8
3  12  8
3  19  8
31  32  8
4  19  8
4  26  8
5  30  8
5  32  8
7  10  8
7  11  8

$$$$