22545128
  -OEChem-04262408002D

 54 57  0     0  0  0  0  0  0999 V2000
    8.9282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 48  1  0  0  0  0
  6 23  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22545128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHAAQAAAADQjBGgQ/8JfIEACgAjZnZACCgCkxEqAJ2CA4dJiIaGLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-benzyl-1-piperidyl)-N4-(4-methyl-2-pyridyl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(4-methyl-2-pyridinyl)-6-[4-(phenylmethyl)-1-piperidinyl]pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-benzylpiperidin-1-yl)-4-<I>N</I>-(4-methylpyridin-2-yl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_NAME>
6-(4-benzylpiperidin-1-yl)-4-N-(4-methylpyridin-2-yl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(4-methylpyridin-2-yl)-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-amino-6-(4-benzylpiperidino)pyrimidin-4-yl]-(4-methyl-2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N6/c1-16-7-10-24-19(13-16)27-21-20(23)22(26-15-25-21)28-11-8-18(9-12-28)14-17-5-3-2-4-6-17/h2-7,10,13,15,18H,8-9,11-12,14,23H2,1H3,(H,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YKOKOTHMWHOYKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
374.22189485

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N6

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC=C1)NC2=C(C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC=C1)NC2=C(C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.22189485

> <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>
13  16  8
13  17  8
14  15  8
15  18  8
16  19  8
17  20  8
19  22  8
2  14  8
2  21  8
20  22  8
23  24  8
24  25  8
25  26  8
26  27  8
4  18  8
4  21  8
6  23  8
6  27  8

$$$$