N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C33H36N6O2 — CID 155214263

About N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 155214263) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 155214263
• Molecular Formula: C33H36N6O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.29
• IUPAC Name: N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1
• InChI: InChI=1S/C33H36N6O2/c1-24-5-6-27(20-26(24)10-12-30-22-34-32-4-3-13-35-39(30)32)33(40)36-29-11-9-28(31(21-29)25-7-8-25)23-38-16-14-37(15-17-38)18-19-41-2/h3-6,9,11,13,20-22,25H,7-8,14-19,23H2,1-2H3,(H,36,40)
• InChIKey: QWKZREQFPCVBBG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	4.33
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 N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 155214263) is N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1.

What is the InChIKey of N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is QWKZREQFPCVBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-24-5-6-27(20-26(24)10-12-30-22-34-32-4-3-13-35-39(30)32)33(40)36-29-11-9-28(31(21-29)25-7-8-25)23-38-16-14-37(15-17-38)18-19-41-2/h3-6,9,11,13,20-22,25H,7-8,14-19,23H2,1-2H3,(H,36,40).

What are the key properties of N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 548.69 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 155214263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).