benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate

C32H31N9O3 — CID 11505258

About benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate

benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate (PubChem CID 11505258) has the molecular formula C32H31N9O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
• PubChem CID: 11505258
• Molecular Formula: C32H31N9O3
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.25
• IUPAC Name: benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
• SMILES: Cc1cccc2nc(C(CCCNC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C32H31N9O3/c1-20-10-8-15-23-25(20)30(42)41(22-13-6-3-7-14-22)29(38-23)24(37-28-26-27(36-19-35-26)39-31(33)40-28)16-9-17-34-32(43)44-18-21-11-4-2-5-12-21/h2-8,10-15,19,24H,9,16-18H2,1H3,(H,34,43)(H4,33,35,36,37,39,40)
• InChIKey: PTJCGYBEBCIBCO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 165.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?

The IUPAC name of benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate (CID 11505258) is benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate is Cc1cccc2nc(C(CCCNC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?

The InChIKey is PTJCGYBEBCIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O3/c1-20-10-8-15-23-25(20)30(42)41(22-13-6-3-7-14-22)29(38-23)24(37-28-26-27(36-19-35-26)39-31(33)40-28)16-9-17-34-32(43)44-18-21-11-4-2-5-12-21/h2-8,10-15,19,24H,9,16-18H2,1H3,(H,34,43)(H4,33,35,36,37,39,40).

What are the key properties of benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?

benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate has a molecular weight of 589.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate is sourced from PubChem (CID 11505258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).