2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

C21H26N6OS — CID 16564179

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 16564179) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 16564179
• Molecular Formula: C21H26N6OS
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.19
• IUPAC Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)Nc3ccc(N4CCCC4)cc3C)c(C)n2n1
• InChI: InChI=1S/C21H26N6OS/c1-13-11-16(26-9-5-6-10-26)7-8-18(13)23-19(28)12-17-14(2)22-20-24-21(29-4)25-27(20)15(17)3/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,23,28)
• InChIKey: OPOBEIVGZXVLAW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 16564179) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is CSc1nc2nc(C)c(CC(=O)Nc3ccc(N4CCCC4)cc3C)c(C)n2n1.

What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

The InChIKey is OPOBEIVGZXVLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-13-11-16(26-9-5-6-10-26)7-8-18(13)23-19(28)12-17-14(2)22-20-24-21(29-4)25-27(20)15(17)3/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,23,28).

What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide?

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 410.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 16564179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).