HDY
  Mrv0541 02241213432D          

 32 35  0  0  0  0            999 V2000
   -1.0466   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171   -0.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    0.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 32  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07889

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(COC1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C3C=CC=CN23)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=VCPXSBULBDYRLT-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99179190955482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
418.211724106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.269836156666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
418.4915

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.226749593919159

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.537086018874302

> <JCHEM_PKA_STRONGEST_BASIC>
8.698823148182834

> <JCHEM_POLAR_SURFACE_AREA>
87.81

> <JCHEM_REFRACTIVITY>
120.71089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL

$$$$