2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide

C17H18FN5O3S — CID 1173891

IUPAC2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN5O3S/c1-19-12(24)9-27-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)8-10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyKOFLOYDESIHRNW-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.46
Rot. Bonds5

About 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide

2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide (PubChem CID 1173891) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
PubChem CID1173891
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN5O3S/c1-19-12(24)9-27-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)8-10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyKOFLOYDESIHRNW-UHFFFAOYSA-N
XLogP0.46
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide 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-[(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-(2-phenylethyl)acetamide
CID 1373830
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 3153532
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
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide (CID 1173891) is 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide is CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide?
The InChIKey is KOFLOYDESIHRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-19-12(24)9-27-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)8-10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,24).
What are the key properties of 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide?
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide has a molecular weight of 391.43 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 1173891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).