2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide

C21H25N7O2S — CID 55683083

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 55683083) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
• PubChem CID: 55683083
• Molecular Formula: C21H25N7O2S
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c(C)n2n1
• InChI: InChI=1S/C21H25N7O2S/c1-13-17(14(2)28-20(24-13)25-21(26-28)31-3)10-18(29)23-11-15-4-6-16(7-5-15)27-9-8-22-19(30)12-27/h4-7H,8-12H2,1-3H3,(H,22,30)(H,23,29)
• InChIKey: XRWHKPAOWOKUJK-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide (CID 55683083) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide is CSc1nc2nc(C)c(CC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)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-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?

The InChIKey is XRWHKPAOWOKUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-13-17(14(2)28-20(24-13)25-21(26-28)31-3)10-18(29)23-11-15-4-6-16(7-5-15)27-9-8-22-19(30)12-27/h4-7H,8-12H2,1-3H3,(H,22,30)(H,23,29).

What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 439.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 55683083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).