71204074
  -OEChem-05112414452D

 39 41  0     0  0  0  0  0  0999 V2000
    4.0000    1.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHQAQAAAADADBGxQ9sJbIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6-amino-3-pyridyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(6-amino-3-pyridinyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6-aminopyridin-3-yl)-<I>N</I>-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(6-aminopyridin-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-azanylpyridin-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(6-amino-3-pyridyl)pyrimidin-4-yl]-[2-(trifluoromethyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14F3N5/c18-17(19,20)13-4-2-1-3-11(13)9-24-15-7-8-22-16(25-15)12-5-6-14(21)23-10-12/h1-8,10H,9H2,(H2,21,23)(H,22,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QXCZHLNMIYJLRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
345.12012995

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
345.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CNC2=NC(=NC=C2)C3=CN=C(C=C3)N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CNC2=NC(=NC=C2)C3=CN=C(C=C3)N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.12012995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  13  8
12  16  8
13  17  8
14  19  8
16  17  8
19  21  8
20  22  8
20  23  8
22  24  8
24  25  8
5  14  8
5  18  8
6  18  8
6  21  8
7  23  8
7  25  8
9  11  8
9  12  8

$$$$