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

C32H34N6O2 — CID 155214180

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

N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 155214180) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 155214180
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H34N6O2/c1-23-4-5-26(19-25(23)9-11-29-21-33-31-3-2-12-34-38(29)31)32(40)35-28-10-8-27(30(20-28)24-6-7-24)22-37-15-13-36(14-16-37)17-18-39/h2-5,8,10,12,19-21,24,39H,6-7,13-18,22H2,1H3,(H,35,40)
• InChIKey: GZNVXAZGAACUQD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 155214180) is N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is GZNVXAZGAACUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-23-4-5-26(19-25(23)9-11-29-21-33-31-3-2-12-34-38(29)31)32(40)35-28-10-8-27(30(20-28)24-6-7-24)22-37-15-13-36(14-16-37)17-18-39/h2-5,8,10,12,19-21,24,39H,6-7,13-18,22H2,1H3,(H,35,40).

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

N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 534.66 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 155214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).