8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C20H16ClFN4O2S — CID 3939958

IUPAC8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Sc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C20H16ClFN4O2S/c1-24-16-17(23-19(24)29-15-9-5-13(21)6-10-15)25(2)20(28)26(18(16)27)11-12-3-7-14(22)8-4-12/h3-10H,11H2,1-2H3
InChIKeyNBKYCCPGSATYRD-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.43
Rot. Bonds4

About 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 3939958) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID3939958
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Sc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C20H16ClFN4O2S/c1-24-16-17(23-19(24)29-15-9-5-13(21)6-10-15)25(2)20(28)26(18(16)27)11-12-3-7-14(22)8-4-12/h3-10H,11H2,1-2H3
InChIKeyNBKYCCPGSATYRD-UHFFFAOYSA-N
XLogP3.43
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3926441
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
CID 18593329
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
(7R)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892974
(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892973
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
CID 144762164
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 3939958) is 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(Sc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is NBKYCCPGSATYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c1-24-16-17(23-19(24)29-15-9-5-13(21)6-10-15)25(2)20(28)26(18(16)27)11-12-3-7-14(22)8-4-12/h3-10H,11H2,1-2H3.
What are the key properties of 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 430.89 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3939958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).