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

C34H34N8O3 — CID 58056420

IUPACbenzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate
SMILESCc1cccc2nc(C(CCCCCC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C34H34N8O3/c1-22-12-11-18-25-28(22)33(44)42(24-15-7-3-8-16-24)32(39-25)26(38-31-29-30(37-21-36-29)40-34(35)41-31)17-9-4-10-19-27(43)45-20-23-13-5-2-6-14-23/h2-3,5-8,11-16,18,21,26H,4,9-10,17,19-20H2,1H3,(H4,35,36,37,38,40,41)
InChIKeyFYEMRFSJZBFGFY-UHFFFAOYSA-N
MW602.70 g/mol
LogP5.79
Rot. Bonds12

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

benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate (PubChem CID 58056420) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate
PubChem CID58056420
Molecular FormulaC34H34N8O3
Molecular Weight602.70 g/mol
Exact Mass602.28
IUPAC Namebenzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate
SMILESCc1cccc2nc(C(CCCCCC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C34H34N8O3/c1-22-12-11-18-25-28(22)33(44)42(24-15-7-3-8-16-24)32(39-25)26(38-31-29-30(37-21-36-29)40-34(35)41-31)17-9-4-10-19-27(43)45-20-23-13-5-2-6-14-23/h2-3,5-8,11-16,18,21,26H,4,9-10,17,19-20H2,1H3,(H4,35,36,37,38,40,41)
InChIKeyFYEMRFSJZBFGFY-UHFFFAOYSA-N
XLogP5.79
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)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
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 137540921
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
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 137540886
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

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate?
The IUPAC name of benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate (CID 58056420) is benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate.
What is the SMILES notation for benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate?
The canonical SMILES for benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate is Cc1cccc2nc(C(CCCCCC(=O)OCc3ccccc3)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate?
The InChIKey is FYEMRFSJZBFGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3/c1-22-12-11-18-25-28(22)33(44)42(24-15-7-3-8-16-24)32(39-25)26(38-31-29-30(37-21-36-29)40-34(35)41-31)17-9-4-10-19-27(43)45-20-23-13-5-2-6-14-23/h2-3,5-8,11-16,18,21,26H,4,9-10,17,19-20H2,1H3,(H4,35,36,37,38,40,41).
What are the key properties of benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate?
benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate has a molecular weight of 602.70 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate is sourced from PubChem (CID 58056420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).