3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

C26H29N5O3S — CID 50841566

IUPAC3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2CCc2ccccc2)c1
InChIInChI=1S/C26H29N5O3S/c1-17-10-11-18(2)20(16-17)27-21(32)13-15-35-25-28-22-23(29(3)26(34)30(4)24(22)33)31(25)14-12-19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3,(H,27,32)
InChIKeyJRILYELBHFMZOL-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.41
Rot. Bonds8

About 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (PubChem CID 50841566) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
PubChem CID50841566
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2CCc2ccccc2)c1
InChIInChI=1S/C26H29N5O3S/c1-17-10-11-18(2)20(16-17)27-21(32)13-15-35-25-28-22-23(29(3)26(34)30(4)24(22)33)31(25)14-12-19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3,(H,27,32)
InChIKeyJRILYELBHFMZOL-UHFFFAOYSA-N
XLogP3.41
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
CID 50841542
N-(2,4-dimethylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23945130
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800
N-(2,5-dimethylphenyl)-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499348
benzyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 8541334
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
N-(2,5-dimethylphenyl)-2,6-dimethyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 14156133

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (CID 50841566) is 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCSc2nc3c(=O)n(C)c(=O)n(C)c3n2CCc2ccccc2)c1.
What is the InChIKey of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is JRILYELBHFMZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17-10-11-18(2)20(16-17)27-21(32)13-15-35-25-28-22-23(29(3)26(34)30(4)24(22)33)31(25)14-12-19-8-6-5-7-9-19/h5-11,16H,12-15H2,1-4H3,(H,27,32).
What are the key properties of 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 491.62 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 50841566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).