2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide

C33H41FN8O2 — CID 89131013

About 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide

2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide (PubChem CID 89131013) has the molecular formula C33H41FN8O2 and a molecular weight of 600.74 g/mol. Its IUPAC name is 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide
• PubChem CID: 89131013
• Molecular Formula: C33H41FN8O2
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.33
• IUPAC Name: 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide
• SMILES: CCOCCN(C)C(=O)CN1CCN(c2ccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)cc2N)CC1
• InChI: InChI=1S/C33H41FN8O2/c1-3-44-19-18-38(2)33(43)23-39-14-16-40(17-15-39)29-10-9-25(21-27(29)35)30-22-36-31-11-12-32(37-42(30)31)41-13-5-8-28(41)24-6-4-7-26(34)20-24/h4,6-7,9-12,20-22,28H,3,5,8,13-19,23,35H2,1-2H3
• InChIKey: VZQQTCZLPURNFZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide?

The IUPAC name of 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide (CID 89131013) is 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide.

What is the SMILES notation for 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide?

The canonical SMILES for 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide is CCOCCN(C)C(=O)CN1CCN(c2ccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)cc2N)CC1.

What is the InChIKey of 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide?

The InChIKey is VZQQTCZLPURNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O2/c1-3-44-19-18-38(2)33(43)23-39-14-16-40(17-15-39)29-10-9-25(21-27(29)35)30-22-36-31-11-12-32(37-42(30)31)41-13-5-8-28(41)24-6-4-7-26(34)20-24/h4,6-7,9-12,20-22,28H,3,5,8,13-19,23,35H2,1-2H3.

What are the key properties of 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide?

2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide has a molecular weight of 600.74 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]piperazin-1-yl]-N-(2-ethoxyethyl)-N-methylacetamide is sourced from PubChem (CID 89131013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).