5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide

C25H28N6O — CID 58235326

About 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide

5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide (PubChem CID 58235326) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 58235326
• Molecular Formula: C25H28N6O
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.23
• IUPAC Name: 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide
• SMILES: Cc1nccc(-c2ccc(C(=O)N(C)CCCN(C)C)nc2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C25H28N6O/c1-18-21(9-6-19-7-11-24(26)29-16-19)22(12-13-27-18)20-8-10-23(28-17-20)25(32)31(4)15-5-14-30(2)3/h7-8,10-13,16-17H,5,14-15H2,1-4H3,(H2,26,29)
• InChIKey: XFLQIDCVPAHZJG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
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 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide (CID 58235326) is 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide is Cc1nccc(-c2ccc(C(=O)N(C)CCCN(C)C)nc2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide?

The InChIKey is XFLQIDCVPAHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-18-21(9-6-19-7-11-24(26)29-16-19)22(12-13-27-18)20-8-10-23(28-17-20)25(32)31(4)15-5-14-30(2)3/h7-8,10-13,16-17H,5,14-15H2,1-4H3,(H2,26,29).

What are the key properties of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide?

5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58235326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).