N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C18H22N4OS — CID 174184953

About N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 174184953) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 174184953
• Molecular Formula: C18H22N4OS
• Molecular Weight: 342.47 g/mol
• Exact Mass: 342.15
• IUPAC Name: N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#CS(C)(C)C)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C18H22N4OS/c1-19-17-15-11-20-16(22-18(23)12-5-6-12)9-14(15)13(10-21-17)7-8-24(2,3)4/h9-12H,5-6H2,1-4H3,(H,19,21)(H,20,22,23)
• InChIKey: JPPLBARRNCNWJF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 174184953) is N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#CS(C)(C)C)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is JPPLBARRNCNWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-19-17-15-11-20-16(22-18(23)12-5-6-12)9-14(15)13(10-21-17)7-8-24(2,3)4/h9-12H,5-6H2,1-4H3,(H,19,21)(H,20,22,23).

What are the key properties of N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 342.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(methylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).