60167834
  -OEChem-05132415512D

 55 58  0     0  0  0  0  0  0999 V2000
    4.5981   -0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    1.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -0.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899   -1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    2.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    2.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    2.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330   -2.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529   -2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729   -2.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -0.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850   -1.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2880   -0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2880    0.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  2  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
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 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
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 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAABYAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADQjBGwQ/8JfIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-isopropylphenyl)-5-methyl-N-[[1-(3-pyridyl)azetidin-3-yl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[[1-(3-pyridinyl)-3-azetidinyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[(1-pyridin-3-ylazetidin-3-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylazetidin-3-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylazetidin-3-yl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[[1-(3-pyridyl)azetidin-3-yl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5/c1-16(2)20-8-4-5-9-21(20)23-25-11-17(3)22(27-23)26-12-18-14-28(15-18)19-7-6-10-24-13-19/h4-11,13,16,18H,12,14-15H2,1-3H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JGXLDSUKBYSMGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
373.22664588

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2CN(C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2CN(C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.22664588

> <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>
10  11  8
10  12  8
11  15  8
13  14  8
14  21  8
15  17  8
19  20  8
19  26  8
20  25  8
25  27  8
26  28  8
27  28  8
3  12  8
3  17  8
4  13  8
4  16  8
5  16  8
5  21  8

$$$$