71204050
  -OEChem-05062423082D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3301    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADADBGwQ/sJbIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-amino-3-pyridyl)-N-(m-tolylmethyl)pyrimidin-4-amine

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N5/c1-12-4-2-5-13(10-12)11-21-15-7-9-20-17(22-15)14-6-3-8-19-16(14)18/h2-10H,11H2,1H3,(H2,18,19)(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OXKNHNOERDUXNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
291.14839556

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N5

> <PUBCHEM_MOLECULAR_WEIGHT>
291.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)CNC2=NC(=NC=C2)C3=C(N=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)CNC2=NC(=NC=C2)C3=C(N=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.14839556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
11  17  8
12  13  8
15  18  8
15  19  8
17  20  8
19  21  8
2  11  8
2  14  8
21  22  8
3  14  8
3  20  8
4  18  8
4  22  8
7  10  8
7  8  8
8  9  8
9  12  8

$$$$