Mrv1718010311712332D          

 31 33  0  0  0  0            999 V2000
   -4.2870    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5725    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  9  3  1  1  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07501

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1

> <INCHI_KEY>
MEIJADBULOETOV-KRWDZBQOSA-N

> <FORMULA>
C21H24BrN5O2

> <MOLECULAR_WEIGHT>
458.352

> <EXACT_MASS>
457.111337684

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.404719481978084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.202221498666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.4513530543515

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845867963388105

> <JCHEM_PKA_STRONGEST_BASIC>
8.698608396526474

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
118.02180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol

$$$$