22542741
  -OEChem-05072401332D

 54 57  0     0  0  0  0  0  0999 V2000
    7.1962    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
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    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
    4.5981    1.7500    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
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    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
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    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
    8.9282   -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
   11.5263   -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   -0.2500    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
   14.1244    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
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.7249    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
   11.8554    1.5600    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
   14.6613    1.5600    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 13  1  0  0  0  0
  2 13  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 26  1  0  0  0  0
  6 28  2  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 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  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
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22542741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHAAQAAAADQjBGgQ98JfIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhogALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-benzyl-1-piperidyl)-N4-(3-pyridylmethyl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-(phenylmethyl)-1-piperidinyl]-N4-(3-pyridinylmethyl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-benzylpiperidin-1-yl)-4-<I>N</I>-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_NAME>
6-(4-benzylpiperidin-1-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-(phenylmethyl)piperidin-1-yl]-N4-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-amino-6-(4-benzylpiperidino)pyrimidin-4-yl]-(3-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N6/c23-20-21(25-15-19-7-4-10-24-14-19)26-16-27-22(20)28-11-8-18(9-12-28)13-17-5-2-1-3-6-17/h1-7,10,14,16,18H,8-9,11-13,15,23H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RWSJHHUXEKADIB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
374.22189485

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N6

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3N)NCC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3N)NCC4=CN=CC=C4

> <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  15  8
14  16  8
14  17  8
15  18  8
16  19  8
17  20  8
19  22  8
2  13  8
2  21  8
20  22  8
24  25  8
24  26  8
25  27  8
27  28  8
4  18  8
4  21  8
6  26  8
6  28  8

$$$$