89I
  Mrv0541 02241213192D          

 30 33  0  0  0  0            999 V2000
    0.4711    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    2.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -2.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 30  1  0  0  0  0
  5  6  2  0  0  0  0
  7 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07280

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=C(N=CN=C1N)C#CC1=CC=C(N=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)

> <INCHI_KEY>
AINVOEOJEKKMKB-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O

> <MOLECULAR_WEIGHT>
400.4763

> <EXACT_MASS>
400.20115942

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008219528405347912

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3669845774933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.343784445

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.917398791295549

> <JCHEM_POLAR_SURFACE_AREA>
80.4

> <JCHEM_REFRACTIVITY>
116.42529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE

$$$$