N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H30N6O — CID 58945685

About N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 58945685) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 58945685
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C29H30N6O/c1-21-6-10-26(18-23(21)9-11-27-19-30-28-5-4-12-31-35(27)28)32-29(36)24-7-8-25(22(2)17-24)20-34-15-13-33(3)14-16-34/h4-8,10,12,17-19H,13-16,20H2,1-3H3,(H,32,36)
• InChIKey: AKQQQQJNFNBHAB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.75
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-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 58945685) is N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is AKQQQQJNFNBHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-21-6-10-26(18-23(21)9-11-27-19-30-28-5-4-12-31-35(27)28)32-29(36)24-7-8-25(22(2)17-24)20-34-15-13-33(3)14-16-34/h4-8,10,12,17-19H,13-16,20H2,1-3H3,(H,32,36).

What are the key properties of N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 58945685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).