3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

C34H32F3N9O — CID 154693393

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154693393) has the molecular formula C34H32F3N9O and a molecular weight of 639.69 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 154693393
• Molecular Formula: C34H32F3N9O
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.27
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CNCCN3CCN(c4ccncn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C34H32F3N9O/c1-24-4-5-26(19-25(24)7-9-29-22-40-32-3-2-11-42-46(29)32)33(47)43-28-8-6-27(30(20-28)34(35,36)37)21-38-13-14-44-15-17-45(18-16-44)31-10-12-39-23-41-31/h2-6,8,10-12,19-20,22-23,38H,13-18,21H2,1H3,(H,43,47)
• InChIKey: GGDMBZNZEMBILU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 154693393) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CNCCN3CCN(c4ccncn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is GGDMBZNZEMBILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N9O/c1-24-4-5-26(19-25(24)7-9-29-22-40-32-3-2-11-42-46(29)32)33(47)43-28-8-6-27(30(20-28)34(35,36)37)21-38-13-14-44-15-17-45(18-16-44)31-10-12-39-23-41-31/h2-6,8,10-12,19-20,22-23,38H,13-18,21H2,1H3,(H,43,47).

What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 639.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154693393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).