N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide

C27H25ClN6O — CID 72546156

About N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide (PubChem CID 72546156) has the molecular formula C27H25ClN6O and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide
• PubChem CID: 72546156
• Molecular Formula: C27H25ClN6O
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.18
• IUPAC Name: N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccccn45)c3)cc2Cl)CC1
• InChI: InChI=1S/C27H25ClN6O/c1-32-10-12-33(13-11-32)19-21-6-7-23(15-25(21)28)31-27(35)22-14-20(16-29-17-22)5-8-24-18-30-26-4-2-3-9-34(24)26/h2-4,6-7,9,14-18H,10-13,19H2,1H3,(H,31,35)
• InChIKey: FCUZHVCXZQQJCM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	3.78
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 N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide (CID 72546156) is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccccn45)c3)cc2Cl)CC1.

What is the InChIKey of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide?

The InChIKey is FCUZHVCXZQQJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O/c1-32-10-12-33(13-11-32)19-21-6-7-23(15-25(21)28)31-27(35)22-14-20(16-29-17-22)5-8-24-18-30-26-4-2-3-9-34(24)26/h2-4,6-7,9,14-18H,10-13,19H2,1H3,(H,31,35).

What are the key properties of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide?

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 72546156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).