benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate

C34H33N7O3 — CID 58056425

IUPACbenzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate
SMILESCc1cccc2nc(C(CCCCCC(=O)OCc3ccccc3)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C34H33N7O3/c1-23-12-11-18-26-29(23)34(43)41(25-15-7-3-8-16-25)33(40-26)27(39-32-30-31(36-21-35-30)37-22-38-32)17-9-4-10-19-28(42)44-20-24-13-5-2-6-14-24/h2-3,5-8,11-16,18,21-22,27H,4,9-10,17,19-20H2,1H3,(H2,35,36,37,38,39)
InChIKeyCNJHMOOEBCAQLH-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.21
Rot. Bonds12

About benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate

benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate (PubChem CID 58056425) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate.

Molecular Properties

Compound Namebenzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate
PubChem CID58056425
Molecular FormulaC34H33N7O3
Molecular Weight587.68 g/mol
Exact Mass587.26
IUPAC Namebenzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate
SMILESCc1cccc2nc(C(CCCCCC(=O)OCc3ccccc3)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C34H33N7O3/c1-23-12-11-18-26-29(23)34(43)41(25-15-7-3-8-16-25)33(40-26)27(39-32-30-31(36-21-35-30)37-22-38-32)17-9-4-10-19-28(42)44-20-24-13-5-2-6-14-24/h2-3,5-8,11-16,18,21-22,27H,4,9-10,17,19-20H2,1H3,(H2,35,36,37,38,39)
InChIKeyCNJHMOOEBCAQLH-UHFFFAOYSA-N
XLogP6.21
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
CID 142506013
N-hydroxy-6-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]hexanamide
CID 142506210
4-N-hydroxy-1-N-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methyl]benzene-1,4-dicarboxamide
CID 142506220
3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11590436
3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11718219
N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide
CID 142505990
N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide
CID 142506033
ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599509
ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599595

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate?
The IUPAC name of benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate (CID 58056425) is benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate.
What is the SMILES notation for benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate?
The canonical SMILES for benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate is Cc1cccc2nc(C(CCCCCC(=O)OCc3ccccc3)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate?
The InChIKey is CNJHMOOEBCAQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O3/c1-23-12-11-18-26-29(23)34(43)41(25-15-7-3-8-16-25)33(40-26)27(39-32-30-31(36-21-35-30)37-22-38-32)17-9-4-10-19-28(42)44-20-24-13-5-2-6-14-24/h2-3,5-8,11-16,18,21-22,27H,4,9-10,17,19-20H2,1H3,(H2,35,36,37,38,39).
What are the key properties of benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate?
benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate has a molecular weight of 587.68 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate is sourced from PubChem (CID 58056425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).