2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

C16H16FN5O3S — CID 1265638

IUPAC2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H2,18,23)
InChIKeyAZWGMJHFQRKKDS-UHFFFAOYSA-N
MW377.40 g/mol
LogP0.20
Rot. Bonds5

About 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 1265638) has the molecular formula C16H16FN5O3S and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
PubChem CID1265638
Molecular FormulaC16H16FN5O3S
Molecular Weight377.40 g/mol
Exact Mass377.10
IUPAC Name2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H2,18,23)
InChIKeyAZWGMJHFQRKKDS-UHFFFAOYSA-N
XLogP0.20
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide 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

2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1272659
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1124893
2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 16855469

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The IUPAC name of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 1265638) is 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.
What is the SMILES notation for 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The canonical SMILES for 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
The InChIKey is AZWGMJHFQRKKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H2,18,23).
What are the key properties of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 377.40 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 1265638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).