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

C24H24FN5O3S — CID 1272659

IUPAC2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C24H24FN5O3S/c1-28-21-20(22(32)29(2)24(28)33)30(14-17-10-6-7-11-18(17)25)23(27-21)34-15-19(31)26-13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,26,31)
InChIKeyKXTWOUCGALDOEX-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.07
Rot. Bonds8

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

2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 1272659) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID1272659
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C24H24FN5O3S/c1-28-21-20(22(32)29(2)24(28)33)30(14-17-10-6-7-11-18(17)25)23(27-21)34-15-19(31)26-13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,26,31)
InChIKeyKXTWOUCGALDOEX-UHFFFAOYSA-N
XLogP2.07
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate
CID 653315
2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4006334
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 1272659) is 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide is Cn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is KXTWOUCGALDOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-28-21-20(22(32)29(2)24(28)33)30(14-17-10-6-7-11-18(17)25)23(27-21)34-15-19(31)26-13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 481.55 g/mol, XLogP of 2.07, 8 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]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1272659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).