tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate

C26H26N6O4 — CID 130339996

IUPACtert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate
SMILESCCOc1ccc(-c2nc(C#N)c3nc(NC(=O)OC(C)(C)C)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C26H26N6O4/c1-6-35-17-13-11-16(12-14-17)22-28-18(15-27)21-23(30-22)32(19-9-7-8-10-20(19)34-5)24(29-21)31-25(33)36-26(2,3)4/h7-14H,6H2,1-5H3,(H,29,31,33)
InChIKeyICEWYBYSRBULTM-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate

tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate (PubChem CID 130339996) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate
PubChem CID130339996
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Nametert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate
SMILESCCOc1ccc(-c2nc(C#N)c3nc(NC(=O)OC(C)(C)C)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C26H26N6O4/c1-6-35-17-13-11-16(12-14-17)22-28-18(15-27)21-23(30-22)32(19-9-7-8-10-20(19)34-5)24(29-21)31-25(33)36-26(2,3)4/h7-14H,6H2,1-5H3,(H,29,31,33)
InChIKeyICEWYBYSRBULTM-UHFFFAOYSA-N
XLogP5.11
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
CID 130298945
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
CID 130298893
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
tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate
CID 139599995
5-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-6-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 130340370
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
3-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856755
N-(4-ethoxyphenyl)-2-(2-methoxyanilino)acetamide
CID 9080558
tert-butyl N-[5-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]carbamate
CID 55674213
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328
methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate
CID 150552575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate (CID 130339996) is tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate is CCOc1ccc(-c2nc(C#N)c3nc(NC(=O)OC(C)(C)C)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate?
The InChIKey is ICEWYBYSRBULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-6-35-17-13-11-16(12-14-17)22-28-18(15-27)21-23(30-22)32(19-9-7-8-10-20(19)34-5)24(29-21)31-25(33)36-26(2,3)4/h7-14H,6H2,1-5H3,(H,29,31,33).
What are the key properties of tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate?
tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate has a molecular weight of 486.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate is sourced from PubChem (CID 130339996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).