[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate

C28H21N5O5 — CID 130298893

IUPAC[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
SMILESCCOc1ccc(-c2nc(C#N)c3nc(OC(=O)Oc4ccccc4)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C28H21N5O5/c1-3-36-19-15-13-18(14-16-19)25-30-21(17-29)24-26(32-25)33(22-11-7-8-12-23(22)35-2)27(31-24)38-28(34)37-20-9-5-4-6-10-20/h4-16H,3H2,1-2H3
InChIKeyYYSWGPAYHLOGPQ-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.34
Rot. Bonds7

About [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate

[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate (PubChem CID 130298893) has the molecular formula C28H21N5O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate.

Molecular Properties

Compound Name[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
PubChem CID130298893
Molecular FormulaC28H21N5O5
Molecular Weight507.51 g/mol
Exact Mass507.15
IUPAC Name[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
SMILESCCOc1ccc(-c2nc(C#N)c3nc(OC(=O)Oc4ccccc4)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C28H21N5O5/c1-3-36-19-15-13-18(14-16-19)25-30-21(17-29)24-26(32-25)33(22-11-7-8-12-23(22)35-2)27(31-24)38-28(34)37-20-9-5-4-6-10-20/h4-16H,3H2,1-2H3
InChIKeyYYSWGPAYHLOGPQ-UHFFFAOYSA-N
XLogP5.34
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
CID 130298945
tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate
CID 130339996
5-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-6-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 130340370
N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 177376043
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate
CID 162017890
1-(2-chlorophenyl)-5-(4-ethoxyphenyl)pyrazole-3-carbonitrile
CID 82220179
2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
CID 130298900
3-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856755
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
1-(4-ethoxyphenyl)-3-[(2-methoxyphenoxy)methyl]urea
CID 108892159
3-chloro-4-(4-ethoxyphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581130

Frequently Asked Questions

What is the IUPAC name of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate?
The IUPAC name of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate (CID 130298893) is [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate.
What is the SMILES notation for [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate?
The canonical SMILES for [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate is CCOc1ccc(-c2nc(C#N)c3nc(OC(=O)Oc4ccccc4)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate?
The InChIKey is YYSWGPAYHLOGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O5/c1-3-36-19-15-13-18(14-16-19)25-30-21(17-29)24-26(32-25)33(22-11-7-8-12-23(22)35-2)27(31-24)38-28(34)37-20-9-5-4-6-10-20/h4-16H,3H2,1-2H3.
What are the key properties of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate?
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate has a molecular weight of 507.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate is sourced from PubChem (CID 130298893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).