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

C112H112N24O4 — CID 165026175

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

5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (PubChem CID 165026175) has the molecular formula C112H112N24O4 and a molecular weight of 1858.29 g/mol. Its IUPAC name is 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 165026175
• Molecular Formula: C112H112N24O4
• Molecular Weight: 1858.29 g/mol
• Exact Mass: 1856.93
• IUPAC Name: 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/4C28H28N6O/c4*1-21-15-25(8-7-23(21)20-33-13-11-32(2)12-14-33)31-28(35)24-16-22(17-29-18-24)6-9-26-19-30-27-5-3-4-10-34(26)27/h4*3-5,7-8,10,15-19H,11-14,20H2,1-2H3,(H,31,35)
• InChIKey: LXOQQUVZKQTRGJ-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 263.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.29
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (CID 165026175) is 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is LXOQQUVZKQTRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H28N6O/c4*1-21-15-25(8-7-23(21)20-33-13-11-32(2)12-14-33)31-28(35)24-16-22(17-29-18-24)6-9-26-19-30-27-5-3-4-10-34(26)27/h4*3-5,7-8,10,15-19H,11-14,20H2,1-2H3,(H,31,35).

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

5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1858.29 g/mol, XLogP of 13.75, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 165026175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).