N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H31FN6O3 — CID 56929190

About N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56929190) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 56929190
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: COc1ccc(Nc2cc(NCC(C)(C)O)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
• InChI: InChI=1S/C28H31FN6O3/c1-16-11-17(5-9-20(16)27(36)33-18-6-7-18)23-14-30-26-22(31-15-28(2,3)37)13-25(34-35(23)26)32-19-8-10-24(38-4)21(29)12-19/h5,8-14,18,31,37H,6-7,15H2,1-4H3,(H,32,34)(H,33,36)
• InChIKey: UKWDUQDUUUSSPA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 112.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56929190) is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Nc2cc(NCC(C)(C)O)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F.

What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is UKWDUQDUUUSSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-16-11-17(5-9-20(16)27(36)33-18-6-7-18)23-14-30-26-22(31-15-28(2,3)37)13-25(34-35(23)26)32-19-8-10-24(38-4)21(29)12-19/h5,8-14,18,31,37H,6-7,15H2,1-4H3,(H,32,34)(H,33,36).

What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 518.59 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56929190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).