4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid

C29H25N5O5 — CID 87651146

About 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid

4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid (PubChem CID 87651146) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid
• PubChem CID: 87651146
• Molecular Formula: C29H25N5O5
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid
• SMILES: COc1ccc(Nc2nc(-c3cccc(N(C=O)Cc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC
• InChI: InChI=1S/C29H25N5O5/c1-38-25-11-10-22(15-26(25)39-2)31-27-28-30-12-13-33(28)17-24(32-27)21-4-3-5-23(14-21)34(18-35)16-19-6-8-20(9-7-19)29(36)37/h3-15,17-18H,16H2,1-2H3,(H,31,32)(H,36,37)
• InChIKey: WVEWTDZEWJICGZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid?

The IUPAC name of 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid (CID 87651146) is 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid?

The canonical SMILES for 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid is COc1ccc(Nc2nc(-c3cccc(N(C=O)Cc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC.

What is the InChIKey of 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid?

The InChIKey is WVEWTDZEWJICGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5/c1-38-25-11-10-22(15-26(25)39-2)31-27-28-30-12-13-33(28)17-24(32-27)21-4-3-5-23(14-21)34(18-35)16-19-6-8-20(9-7-19)29(36)37/h3-15,17-18H,16H2,1-2H3,(H,31,32)(H,36,37).

What are the key properties of 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid?

4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid has a molecular weight of 523.55 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid is sourced from PubChem (CID 87651146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).