2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide

C29H32FN5O3 — CID 154961604

About 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide

2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide (PubChem CID 154961604) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide.

Molecular Properties

• Compound Name: 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide
• PubChem CID: 154961604
• Molecular Formula: C29H32FN5O3
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4C)cnc23)ccc1C(=O)NCCCCCC=O
• InChI: InChI=1S/C29H32FN5O3/c1-4-20-17-21(9-10-23(20)29(37)32-13-7-5-6-8-16-36)34-27-28-33-18-24(35(28)15-14-31-27)22-11-12-25(38-3)26(30)19(22)2/h9-12,14-18H,4-8,13H2,1-3H3,(H,31,34)(H,32,37)
• InChIKey: UNASYGOPBSLQRF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide?

The IUPAC name of 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide (CID 154961604) is 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide.

What is the SMILES notation for 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide?

The canonical SMILES for 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4C)cnc23)ccc1C(=O)NCCCCCC=O.

What is the InChIKey of 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide?

The InChIKey is UNASYGOPBSLQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-4-20-17-21(9-10-23(20)29(37)32-13-7-5-6-8-16-36)34-27-28-33-18-24(35(28)15-14-31-27)22-11-12-25(38-3)26(30)19(22)2/h9-12,14-18H,4-8,13H2,1-3H3,(H,31,34)(H,32,37).

What are the key properties of 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide?

2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide has a molecular weight of 517.61 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide is sourced from PubChem (CID 154961604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).