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

C28H30FN5O2S — CID 66691286

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

N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691286) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-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-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 66691286
• Molecular Formula: C28H30FN5O2S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1ccc(Sc2cc(NCC(C)(C)O)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
• InChI: InChI=1S/C28H30FN5O2S/c1-16-5-9-20(12-22(16)29)37-25-13-23(31-15-28(3,4)36)26-30-14-24(34(26)33-25)18-6-10-21(17(2)11-18)27(35)32-19-7-8-19/h5-6,9-14,19,31,36H,7-8,15H2,1-4H3,(H,32,35)
• InChIKey: TZCDBTQIJVPYCH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-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-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691286) is N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-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-methylphenyl)sulfanyl-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-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1ccc(Sc2cc(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-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is TZCDBTQIJVPYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-16-5-9-20(12-22(16)29)37-25-13-23(31-15-28(3,4)36)26-30-14-24(34(26)33-25)18-6-10-21(17(2)11-18)27(35)32-19-7-8-19/h5-6,9-14,19,31,36H,7-8,15H2,1-4H3,(H,32,35).

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

N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 519.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).