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

C33H32N8O3 — CID 11527172

IUPACbenzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate
SMILESCc1cccc2nc(C(CCCCNC(=O)OCc3ccccc3)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H32N8O3/c1-22-11-10-17-25-27(22)32(42)41(24-14-6-3-7-15-24)31(40-25)26(39-30-28-29(36-20-35-28)37-21-38-30)16-8-9-18-34-33(43)44-19-23-12-4-2-5-13-23/h2-7,10-15,17,20-21,26H,8-9,16,18-19H2,1H3,(H,34,43)(H2,35,36,37,38,39)
InChIKeyGVLCWEKXJNAJCN-UHFFFAOYSA-N
MW588.67 g/mol
LogP5.61
Rot. Bonds11

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

benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate (PubChem CID 11527172) has the molecular formula C33H32N8O3 and a molecular weight of 588.67 g/mol. Its IUPAC name is benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate
PubChem CID11527172
Molecular FormulaC33H32N8O3
Molecular Weight588.67 g/mol
Exact Mass588.26
IUPAC Namebenzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate
SMILESCc1cccc2nc(C(CCCCNC(=O)OCc3ccccc3)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H32N8O3/c1-22-11-10-17-25-27(22)32(42)41(24-14-6-3-7-15-24)31(40-25)26(39-30-28-29(36-20-35-28)37-21-38-30)16-8-9-18-34-33(43)44-19-23-12-4-2-5-13-23/h2-7,10-15,17,20-21,26H,8-9,16,18-19H2,1H3,(H,34,43)(H2,35,36,37,38,39)
InChIKeyGVLCWEKXJNAJCN-UHFFFAOYSA-N
XLogP5.61
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate (CID 11527172) is benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate is Cc1cccc2nc(C(CCCCNC(=O)OCc3ccccc3)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate?
The InChIKey is GVLCWEKXJNAJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O3/c1-22-11-10-17-25-27(22)32(42)41(24-14-6-3-7-15-24)31(40-25)26(39-30-28-29(36-20-35-28)37-21-38-30)16-8-9-18-34-33(43)44-19-23-12-4-2-5-13-23/h2-7,10-15,17,20-21,26H,8-9,16,18-19H2,1H3,(H,34,43)(H2,35,36,37,38,39).
What are the key properties of benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate?
benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate has a molecular weight of 588.67 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-5-(7H-purin-6-ylamino)pentyl]carbamate is sourced from PubChem (CID 11527172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).