60167861
  -OEChem-04262410372D

 60 64  0     0  0  0  0  0  0999 V2000
    9.4355   -1.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410   -2.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0003   -2.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8548   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954   -0.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  2  0  0  0  0
  6 22  2  0  0  0  0
  6 28  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 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 52  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAABIAAAAAAA8WLEAAAAAAAAB8AAAHgAQAAAADQjhmwY/8JfIFACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhs0APIyCeQ0OIOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-2-[2-(oxetan-3-yl)phenyl]-N-[[1-(3-pyridyl)-4-piperidyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-[2-(3-oxetanyl)phenyl]-N-[[1-(3-pyridinyl)-4-piperidinyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-[2-(oxetan-3-yl)phenyl]-<I>N</I>-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-[2-(oxetan-3-yl)phenyl]-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-[2-(oxetan-3-yl)phenyl]-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-methyl-2-[2-(oxetan-3-yl)phenyl]pyrimidin-4-yl]-[[1-(3-pyridyl)-4-piperidyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N5O/c1-18-13-27-25(23-7-3-2-6-22(23)20-16-31-17-20)29-24(18)28-14-19-8-11-30(12-9-19)21-5-4-10-26-15-21/h2-7,10,13,15,19-20H,8-9,11-12,14,16-17H2,1H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DXCJUNQQRSOMOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
415.23721057

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C5COC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C5COC5

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.23721057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  20  8
13  21  8
17  19  8
17  24  8
18  23  8
19  25  8
20  26  8
23  28  8
24  27  8
25  29  8
26  31  8
27  29  8
4  18  8
4  22  8
5  21  8
5  31  8
6  22  8
6  28  8

$$$$