Mrv1572004221605452D          

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    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM019465

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CC)CC1)C1=NC2=C(CC)N(CC3=CC=CC=N3)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)

> <INCHI_KEY>
NIBCDDKWFDEBEP-UHFFFAOYSA-N

> <FORMULA>
C28H35N7O4S

> <MOLECULAR_WEIGHT>
565.69

> <EXACT_MASS>
565.247123809

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.57938955019861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-5-{5-[(4-ethylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-2-[(pyridin-2-yl)methyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.5527087393746455

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.489130182619509

> <JCHEM_PKA_STRONGEST_BASIC>
6.201563037722956

> <JCHEM_POLAR_SURFACE_AREA>
122.02

> <JCHEM_REFRACTIVITY>
166.6848

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-5-[5-(4-ethylpiperazin-1-ylsulfonyl)-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
UK-343664

> <CAS>
215297-27-1

> <SYNONYMS>
3-ethyl-5-{5-[(4-ethylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-2-[(pyridin-2-yl)methyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <TYPES>
PFAS

$$$$