69738383
  -OEChem-05082405102D

 54 57  0     0  0  0  0  0  0999 V2000
   14.1923    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5723    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5723   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  5 23  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 32  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 22 27  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69738383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgAQAAAADAzBngY/9vbIFACgAzZnZACCiCkxIqAJ2CA+7JiNLuLE+duENCpu0BvK6Cew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(4,5-dimethoxy-2-methyl-phenyl)-5-(6-methoxy-3-quinolyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxy-3-quinolinyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxyquinolin-3-yl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-(4,5-dimethoxy-2-methylphenyl)-5-(6-methoxyquinolin-3-yl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-(4,5-dimethoxy-2-methyl-phenyl)-5-(6-methoxyquinolin-3-yl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-amino-5-(6-methoxy-3-quinolyl)pyrimidin-2-yl]-(4,5-dimethoxy-2-methyl-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N5O3/c1-13-7-20(30-3)21(31-4)10-19(13)27-23-26-12-17(22(24)28-23)15-8-14-9-16(29-2)5-6-18(14)25-11-15/h5-12H,1-4H3,(H3,24,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZEPRFJMWDOEZKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
417.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1NC2=NC=C(C(=N2)N)C3=CN=C4C=CC(=CC4=C3)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1NC2=NC=C(C(=N2)N)C3=CN=C4C=CC(=CC4=C3)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.18008961

> <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>
10  12  8
10  16  8
11  14  8
11  15  8
11  22  8
12  17  8
13  20  8
13  24  8
15  25  8
16  18  8
17  19  8
18  19  8
22  27  8
25  28  8
27  28  8
5  15  8
5  23  8
6  20  8
6  21  8
7  21  8
7  24  8
9  14  8
9  23  8

$$$$