46951535
  -OEChem-05072405062D

 48 51  0     0  0  0  0  0  0999 V2000
    2.8660    3.7306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    1.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  1  0  0  0  0
 16 33  1  0  0  0  0
 17 24  2  0  0  0  0
 17 34  1  0  0  0  0
 18 25  1  0  0  0  0
 18 35  1  0  0  0  0
 19 26  1  0  0  0  0
 19 36  1  0  0  0  0
 20 27  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46951535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAQAAAADAjBHww/kJfMEACgAzZnZACCgC0xEqAJ2KA4dJiIaKLA2dGUJAhogALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-fluorophenyl)-4-(1-methylimidazol-2-yl)-N-(o-tolylmethyl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-fluorophenyl)-4-(1-methyl-2-imidazolyl)-N-[(2-methylphenyl)methyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-fluorophenyl)-4-(1-methylimidazol-2-yl)-<I>N</I>-[(2-methylphenyl)methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
5-(3-fluorophenyl)-4-(1-methylimidazol-2-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-fluorophenyl)-4-(1-methylimidazol-2-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(3-fluorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-yl]-(2-methylbenzyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN5/c1-15-6-3-4-7-17(15)13-25-22-26-14-19(16-8-5-9-18(23)12-16)20(27-22)21-24-10-11-28(21)2/h3-12,14H,13H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IMCOMLWQSGIMDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
373.17027382

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN5

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CNC2=NC=C(C(=N2)C3=NC=CN3C)C4=CC(=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CNC2=NC=C(C(=N2)C3=NC=CN3C)C4=CC(=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.17027382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
10  16  8
12  19  8
12  20  8
13  18  8
16  23  8
17  24  8
18  25  8
19  26  8
2  11  8
2  17  8
20  27  8
23  25  8
26  28  8
27  28  8
4  14  8
4  7  8
5  14  8
5  15  8
6  11  8
6  24  8
7  8  8
8  15  8

$$$$