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

C21H17Cl2FN4O2S — CID 1015955

IUPAC7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H17Cl2FN4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-13-5-8-15(22)16(23)9-13)20(25-18)31-11-12-3-6-14(24)7-4-12/h3-9H,10-11H2,1-2H3
InChIKeyIXMDXVGBVGDRSV-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.22
Rot. Bonds5

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

7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1015955) has the molecular formula C21H17Cl2FN4O2S and a molecular weight of 479.36 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1015955
Molecular FormulaC21H17Cl2FN4O2S
Molecular Weight479.36 g/mol
Exact Mass478.04
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H17Cl2FN4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-13-5-8-15(22)16(23)9-13)20(25-18)31-11-12-3-6-14(24)7-4-12/h3-9H,10-11H2,1-2H3
InChIKeyIXMDXVGBVGDRSV-UHFFFAOYSA-N
XLogP4.22
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 41476147
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1373850
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 3188079
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (CID 1015955) is 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IXMDXVGBVGDRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-13-5-8-15(22)16(23)9-13)20(25-18)31-11-12-3-6-14(24)7-4-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 479.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1015955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).