Mrv1718010311712432D          

 32 34  0  0  0  0            999 V2000
    0.7145    5.1563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    3.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  2  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07761

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1

> <INCHI_KEY>
ZVSBKYYVBCKDBO-OAHLLOKOSA-N

> <FORMULA>
C21H23F2N5O2

> <MOLECULAR_WEIGHT>
415.4364

> <EXACT_MASS>
415.181981415

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.812558252337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.634544254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.09017954135803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.416770750084979

> <JCHEM_PKA_STRONGEST_BASIC>
8.69770902382887

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
111.19930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol

$$$$