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

C24H21N5O5 — CID 130298945

IUPAC[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc2c(C#N)nc(-c3ccc(OCC)cc3)nc2n1-c1ccccc1OC
InChIInChI=1S/C24H21N5O5/c1-4-32-16-12-10-15(11-13-16)21-26-17(14-25)20-22(28-21)29(18-8-6-7-9-19(18)31-3)23(27-20)34-24(30)33-5-2/h6-13H,4-5H2,1-3H3
InChIKeyYQMLDKGRIWAHMS-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.30
Rot. Bonds7

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

[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate (PubChem CID 130298945) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate.

Molecular Properties

Compound Name[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
PubChem CID130298945
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc2c(C#N)nc(-c3ccc(OCC)cc3)nc2n1-c1ccccc1OC
InChIInChI=1S/C24H21N5O5/c1-4-32-16-12-10-15(11-13-16)21-26-17(14-25)20-22(28-21)29(18-8-6-7-9-19(18)31-3)23(27-20)34-24(30)33-5-2/h6-13H,4-5H2,1-3H3
InChIKeyYQMLDKGRIWAHMS-UHFFFAOYSA-N
XLogP4.30
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
CID 130298893
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-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
N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 177376043
2-(4-ethoxyphenyl)-4-(2-hydroxyethanimidoyl)-7-(2-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(4-ethoxyphenyl)-7-(2-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;hydroxylamine
CID 159872953
7-(4-ethoxyphenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845849
2-(4-ethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709951
[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate
CID 69385160
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
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

Frequently Asked Questions

What is the IUPAC name of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate?
The IUPAC name of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate (CID 130298945) is [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate.
What is the SMILES notation for [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate?
The canonical SMILES for [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate is CCOC(=O)Oc1nc2c(C#N)nc(-c3ccc(OCC)cc3)nc2n1-c1ccccc1OC.
What is the InChIKey of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate?
The InChIKey is YQMLDKGRIWAHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-4-32-16-12-10-15(11-13-16)21-26-17(14-25)20-22(28-21)29(18-8-6-7-9-19(18)31-3)23(27-20)34-24(30)33-5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of [6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate?
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate has a molecular weight of 459.46 g/mol, XLogP of 4.30, 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] ethyl carbonate is sourced from PubChem (CID 130298945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).