2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

C17H20N6O3S — CID 1173790

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H20N6O3S/c1-5-23-13-14(21(3)17(26)22(4)15(13)25)20-16(23)27-9-12(24)19-11-8-6-7-10(2)18-11/h6-8H,5,9H2,1-4H3,(H,18,19,24)
InChIKeyYMIPTERHPHSLKP-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.89
Rot. Bonds5

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 1173790) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID1173790
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H20N6O3S/c1-5-23-13-14(21(3)17(26)22(4)15(13)25)20-16(23)27-9-12(24)19-11-8-6-7-10(2)18-11/h6-8H,5,9H2,1-4H3,(H,18,19,24)
InChIKeyYMIPTERHPHSLKP-UHFFFAOYSA-N
XLogP0.89
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (CID 1173790) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is CCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is YMIPTERHPHSLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-5-23-13-14(21(3)17(26)22(4)15(13)25)20-16(23)27-9-12(24)19-11-8-6-7-10(2)18-11/h6-8H,5,9H2,1-4H3,(H,18,19,24).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 388.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1173790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).