3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide

C22H22N6O3 — CID 170677854

About 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide

3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide (PubChem CID 170677854) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide
• PubChem CID: 170677854
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide
• SMILES: CNc1ncc(C#Cc2ccc(OC)cn2)c2cc(NC(=O)N3CC(OC)C3)ncc12
• InChI: InChI=1S/C22H22N6O3/c1-23-21-19-11-25-20(27-22(29)28-12-17(13-28)31-3)8-18(19)14(9-26-21)4-5-15-6-7-16(30-2)10-24-15/h6-11,17H,12-13H2,1-3H3,(H,23,26)(H,25,27,29)
• InChIKey: HOWUHGMAUOJXQP-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide?

The IUPAC name of 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide (CID 170677854) is 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide.

What is the SMILES notation for 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide?

The canonical SMILES for 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide is CNc1ncc(C#Cc2ccc(OC)cn2)c2cc(NC(=O)N3CC(OC)C3)ncc12.

What is the InChIKey of 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide?

The InChIKey is HOWUHGMAUOJXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-23-21-19-11-25-20(27-22(29)28-12-17(13-28)31-3)8-18(19)14(9-26-21)4-5-15-6-7-16(30-2)10-24-15/h6-11,17H,12-13H2,1-3H3,(H,23,26)(H,25,27,29).

What are the key properties of 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide?

3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[2-(5-methoxy-2-pyridinyl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]azetidine-1-carboxamide is sourced from PubChem (CID 170677854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).