2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide

C33H43BrF2N6O4 — CID 162384552

About 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide

2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide (PubChem CID 162384552) has the molecular formula C33H43BrF2N6O4 and a molecular weight of 705.65 g/mol. Its IUPAC name is 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide.

Molecular Properties

• Compound Name: 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide
• PubChem CID: 162384552
• Molecular Formula: C33H43BrF2N6O4
• Molecular Weight: 705.65 g/mol
• Exact Mass: 704.25
• IUPAC Name: 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1CNCCOCC[N+](C)(C)CCCC(=O)OC.[Br-]
• InChI: InChI=1S/C33H43F2N6O4.BrH/c1-6-23-20-25(10-9-24(23)21-36-14-18-45-19-17-41(2,3)16-7-8-29(42)44-5)39-32-33-38-22-27(40(33)15-13-37-32)26-11-12-28(43-4)31(35)30(26)34;/h9-13,15,20,22,36H,6-8,14,16-19,21H2,1-5H3,(H,37,39);1H/q+1;/p-1
• InChIKey: KSSQYJVRJSTVMA-UHFFFAOYSA-M
• XLogP: 2.13
• TPSA: 99.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.65
LogP ≤ 5	2.13
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide?

The IUPAC name of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide (CID 162384552) is 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide.

What is the SMILES notation for 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide?

The canonical SMILES for 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1CNCCOCC[N+](C)(C)CCCC(=O)OC.[Br-].

What is the InChIKey of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide?

The InChIKey is KSSQYJVRJSTVMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H43F2N6O4.BrH/c1-6-23-20-25(10-9-24(23)21-36-14-18-45-19-17-41(2,3)16-7-8-29(42)44-5)39-32-33-38-22-27(40(33)15-13-37-32)26-11-12-28(43-4)31(35)30(26)34;/h9-13,15,20,22,36H,6-8,14,16-19,21H2,1-5H3,(H,37,39);1H/q+1;/p-1.

What are the key properties of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide?

2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide has a molecular weight of 705.65 g/mol, XLogP of 2.13, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methylamino]ethoxy]ethyl-(4-methoxy-4-oxobutyl)-dimethylazanium bromide is sourced from PubChem (CID 162384552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).