9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C24H25N5O4 — CID 16822591

IUPAC9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)c1
InChIInChI=1S/C24H25N5O4/c1-24(2,3)13-6-8-14(9-7-13)29-22-19(27-23(29)31)18(20(25)30)26-21(28-22)16-12-15(32-4)10-11-17(16)33-5/h6-12H,1-5H3,(H2,25,30)(H,27,31)
InChIKeyCKJQERXZNYBUAX-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.19
Rot. Bonds5

About 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 16822591) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID16822591
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)c1
InChIInChI=1S/C24H25N5O4/c1-24(2,3)13-6-8-14(9-7-13)29-22-19(27-23(29)31)18(20(25)30)26-21(28-22)16-12-15(32-4)10-11-17(16)33-5/h6-12H,1-5H3,(H2,25,30)(H,27,31)
InChIKeyCKJQERXZNYBUAX-UHFFFAOYSA-N
XLogP3.19
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 16822591) is 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)c1.
What is the InChIKey of 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is CKJQERXZNYBUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-24(2,3)13-6-8-14(9-7-13)29-22-19(27-23(29)31)18(20(25)30)26-21(28-22)16-12-15(32-4)10-11-17(16)33-5/h6-12H,1-5H3,(H2,25,30)(H,27,31).
What are the key properties of 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 16822591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).