2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

C23H24N6O3S — CID 649158

IUPAC2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)Nc3cccc(C)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H24N6O3S/c1-14-8-10-16(11-9-14)12-29-19-20(27(3)23(32)28(4)21(19)31)26-22(29)33-13-18(30)25-17-7-5-6-15(2)24-17/h5-11H,12-13H2,1-4H3,(H,24,25,30)
InChIKeyAXMUJOJKRDTZRL-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.22
Rot. Bonds6

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

2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 649158) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID649158
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)Nc3cccc(C)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H24N6O3S/c1-14-8-10-16(11-9-14)12-29-19-20(27(3)23(32)28(4)21(19)31)26-22(29)33-13-18(30)25-17-7-5-6-15(2)24-17/h5-11H,12-13H2,1-4H3,(H,24,25,30)
InChIKeyAXMUJOJKRDTZRL-UHFFFAOYSA-N
XLogP2.22
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide with MolForge

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Related Compounds

Etc-159
CID 86280523
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Pimefyllin
CID 65597
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(4-morpholinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663964
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 1089313

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (CID 649158) is 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is AXMUJOJKRDTZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-14-8-10-16(11-9-14)12-29-19-20(27(3)23(32)28(4)21(19)31)26-22(29)33-13-18(30)25-17-7-5-6-15(2)24-17/h5-11H,12-13H2,1-4H3,(H,24,25,30).
What are the key properties of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 464.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 649158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).