9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide

C25H27N5O5 — CID 41006049

IUPAC9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide
SMILESCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C25H27N5O5/c1-25(2,3)14-7-9-15(10-8-14)30-23-19(28-24(30)32)18(21(26)31)27-22(29-23)13-11-16(33-4)20(35-6)17(12-13)34-5/h7-12H,1-6H3,(H2,26,31)(H,28,32)
InChIKeyMFZBJDGVWTYMIP-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.20
Rot. Bonds6

About 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide

9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide (PubChem CID 41006049) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide
PubChem CID41006049
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide
SMILESCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C25H27N5O5/c1-25(2,3)14-7-9-15(10-8-14)30-23-19(28-24(30)32)18(21(26)31)27-22(29-23)13-11-16(33-4)20(35-6)17(12-13)34-5/h7-12H,1-6H3,(H2,26,31)(H,28,32)
InChIKeyMFZBJDGVWTYMIP-UHFFFAOYSA-N
XLogP3.20
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide (CID 41006049) is 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide is COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)cc(OC)c1OC.
What is the InChIKey of 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide?
The InChIKey is MFZBJDGVWTYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-25(2,3)14-7-9-15(10-8-14)30-23-19(28-24(30)32)18(21(26)31)27-22(29-23)13-11-16(33-4)20(35-6)17(12-13)34-5/h7-12H,1-6H3,(H2,26,31)(H,28,32).
What are the key properties of 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide?
9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide is sourced from PubChem (CID 41006049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).