Mrv1652310201622432D          

 33 35  0  0  0  0            999 V2000
   -0.0810   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    1.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    3.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    3.7159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    3.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    2.8985    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  5 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11736

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCN1N=C(C(=O)NS(C)(=O)=O)C2=NC(=NC(NC3=CC(C)=CC=N3)=C12)N(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)

> <INCHI_KEY>
ZUHZNKJIJDAJFD-UHFFFAOYSA-N

> <FORMULA>
C20H28N8O4S

> <MOLECULAR_WEIGHT>
476.56

> <EXACT_MASS>
476.195422588

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.0916552449515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-ethoxyethyl)-5-[ethyl(methyl)amino]-N-methanesulfonyl-7-[(4-methylpyridin-2-yl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.7079431619970102

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.359752489726496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.569651555993762

> <JCHEM_PKA_STRONGEST_BASIC>
4.893569499882552

> <JCHEM_POLAR_SURFACE_AREA>
144.23

> <JCHEM_REFRACTIVITY>
136.36749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-ethoxyethyl)-5-[ethyl(methyl)amino]-N-methanesulfonyl-7-[(4-methylpyridin-2-yl)amino]pyrazolo[4,3-d]pyrimidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11736

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-00489791

$$$$