4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide

C31H31N7O5 — CID 123544432

About 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide

4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide (PubChem CID 123544432) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide.

Molecular Properties

• Compound Name: 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide
• PubChem CID: 123544432
• Molecular Formula: C31H31N7O5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.24
• IUPAC Name: 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide
• SMILES: COCC[N+](C)([O-])CC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C31H31N7O5/c1-38(41,18-19-42-2)17-7-12-27(39)35-22-8-6-9-24(20-22)37-30-28(29(32)33-21-34-30)36(31(37)40)23-13-15-26(16-14-23)43-25-10-4-3-5-11-25/h3-16,20-21H,17-19H2,1-2H3,(H,35,39)(H2,32,33,34)
• InChIKey: IVSDNHSRAGPIHQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 149.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide?

The IUPAC name of 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide (CID 123544432) is 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide.

What is the SMILES notation for 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide?

The canonical SMILES for 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide is COCC[N+](C)([O-])CC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide?

The InChIKey is IVSDNHSRAGPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5/c1-38(41,18-19-42-2)17-7-12-27(39)35-22-8-6-9-24(20-22)37-30-28(29(32)33-21-34-30)36(31(37)40)23-13-15-26(16-14-23)43-25-10-4-3-5-11-25/h3-16,20-21H,17-19H2,1-2H3,(H,35,39)(H2,32,33,34).

What are the key properties of 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide?

4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide has a molecular weight of 581.63 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide is sourced from PubChem (CID 123544432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).