Mrv1909 12151903342D          

 24 26  0  0  0  0            999 V2000
   -0.3502    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    1.4418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    1.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    1.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    0.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7756    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -1.4418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12588

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC1=NC=C(Cl)C(NC2=NNC(C)=C2)=N1)C1=NC=C(F)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1

> <INCHI_KEY>
PDOQBOJDRPLBQU-QMMMGPOBSA-N

> <FORMULA>
C14H14ClFN8

> <MOLECULAR_WEIGHT>
348.766

> <EXACT_MASS>
348.1013984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0014978920627744

> <JCHEM_AVERAGE_POLARIZABILITY>
33.799177460059795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.7004846916666665

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.530100711294875

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.619915307942293

> <JCHEM_PKA_STRONGEST_BASIC>
3.079420084094237

> <JCHEM_POLAR_SURFACE_AREA>
104.30000000000001

> <JCHEM_REFRACTIVITY>
91.1151

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12588

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-1480

$$$$