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

C27H27N7O — CID 164956630

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

5-(2-imidazo[1,2-a]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (PubChem CID 164956630) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-(2-imidazo[1,2-a]pyrimidin-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]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 164956630
• Molecular Formula: C27H27N7O
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.23
• IUPAC Name: 5-(2-imidazo[1,2-a]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ncccn34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C27H27N7O/c1-20-14-24(6-5-22(20)19-33-12-10-32(2)11-13-33)31-26(35)23-15-21(16-28-17-23)4-7-25-18-30-27-29-8-3-9-34(25)27/h3,5-6,8-9,14-18H,10-13,19H2,1-2H3,(H,31,35)
• InChIKey: NJFQYJIUKBWVGK-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
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 5-(2-imidazo[1,2-a]pyrimidin-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]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (CID 164956630) is 5-(2-imidazo[1,2-a]pyrimidin-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]pyrimidin-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]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3cnc4ncccn34)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is NJFQYJIUKBWVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-20-14-24(6-5-22(20)19-33-12-10-32(2)11-13-33)31-26(35)23-15-21(16-28-17-23)4-7-25-18-30-27-29-8-3-9-34(25)27/h3,5-6,8-9,14-18H,10-13,19H2,1-2H3,(H,31,35).

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

5-(2-imidazo[1,2-a]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-imidazo[1,2-a]pyrimidin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 164956630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).