25138017
  -OEChem-04252403542D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3301   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2 27  2  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 27  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADQzBmgQ/9pbIEgCoAjd3dACCgCk1IqAJ2CE+bNiILvLC3dOEdQhu0BvI2aec2NOOoAAAQgACAABAAACEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(5-hydroxy-2-isopropyl-anilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(5-hydroxy-2-propan-2-ylanilino)-2-pyrimidinyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(5-hydroxy-2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[[4-(5-hydroxy-2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[(5-oxidanyl-2-propan-2-yl-phenyl)amino]pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(5-hydroxy-2-isopropyl-anilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O2/c1-12(2)16-7-6-15(26)11-17(16)24-18-8-9-22-20(25-18)23-14-5-3-4-13(10-14)19(21)27/h3-12,26H,1-2H3,(H2,21,27)(H2,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HISBJLBMPIBCDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
363.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.16952493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
13  15  8
14  16  8
15  16  8
17  18  8
18  22  8
20  21  8
20  24  8
21  23  8
23  25  8
24  26  8
25  26  8
4  17  8
4  19  8
6  19  8
6  22  8
9  10  8
9  13  8

$$$$