benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate

C28H25N7O5 — CID 138705236

About benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate

benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate (PubChem CID 138705236) has the molecular formula C28H25N7O5 and a molecular weight of 539.55 g/mol. Its IUPAC name is benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate
• PubChem CID: 138705236
• Molecular Formula: C28H25N7O5
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.19
• IUPAC Name: benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate
• SMILES: CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(NC(=O)C(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H25N7O5/c1-2-6-22(36)33-14-13-21(15-33)35-25-23(24(29)30-17-31-25)34(28(35)39)20-11-9-19(10-12-20)32-26(37)27(38)40-16-18-7-4-3-5-8-18/h3-5,7-12,17,21H,13-16H2,1H3,(H,32,37)(H2,29,30,31)
• InChIKey: CFUKHIMDTVCQPR-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 154.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate?

The IUPAC name of benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate (CID 138705236) is benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate.

What is the SMILES notation for benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate?

The canonical SMILES for benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate is CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(NC(=O)C(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate?

The InChIKey is CFUKHIMDTVCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O5/c1-2-6-22(36)33-14-13-21(15-33)35-25-23(24(29)30-17-31-25)34(28(35)39)20-11-9-19(10-12-20)32-26(37)27(38)40-16-18-7-4-3-5-8-18/h3-5,7-12,17,21H,13-16H2,1H3,(H,32,37)(H2,29,30,31).

What are the key properties of benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate?

benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate has a molecular weight of 539.55 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate is sourced from PubChem (CID 138705236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).