N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C23H20N6O — CID 178122011

About N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 178122011) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 178122011
• Molecular Formula: C23H20N6O
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.17
• IUPAC Name: N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccc(C(C)C#N)cn2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C23H20N6O/c1-14(10-24)16-5-7-18(26-11-16)8-6-17-12-28-22(25-2)20-13-27-21(9-19(17)20)29-23(30)15-3-4-15/h5,7,9,11-15H,3-4H2,1-2H3,(H,25,28)(H,27,29,30)
• InChIKey: VAXKDYNWNIBSLS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 178122011) is N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc(C(C)C#N)cn2)c2cc(NC(=O)C3CC3)ncc12.

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

The InChIKey is VAXKDYNWNIBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-14(10-24)16-5-7-18(26-11-16)8-6-17-12-28-22(25-2)20-13-27-21(9-19(17)20)29-23(30)15-3-4-15/h5,7,9,11-15H,3-4H2,1-2H3,(H,25,28)(H,27,29,30).

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

N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[5-(1-cyanoethyl)-2-pyridinyl]ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178122011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).