7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide

C28H25N5O3 — CID 53088289

IUPAC7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
SMILESCOc1cccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(C)c(C)c2)c(=O)n3Cc2ccccc2)c1
InChIInChI=1S/C28H25N5O3/c1-17-12-13-21(14-18(17)2)33-27-24(32(28(33)35)16-19-8-5-4-6-9-19)23(25(29)34)30-26(31-27)20-10-7-11-22(15-20)36-3/h4-15H,16H2,1-3H3,(H2,29,34)
InChIKeyZLCGDTIATHMWTB-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.02
Rot. Bonds6

About 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide

7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide (PubChem CID 53088289) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
PubChem CID53088289
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
SMILESCOc1cccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(C)c(C)c2)c(=O)n3Cc2ccccc2)c1
InChIInChI=1S/C28H25N5O3/c1-17-12-13-21(14-18(17)2)33-27-24(32(28(33)35)16-19-8-5-4-6-9-19)23(25(29)34)30-26(31-27)20-10-7-11-22(15-20)36-3/h4-15H,16H2,1-3H3,(H2,29,34)
InChIKeyZLCGDTIATHMWTB-UHFFFAOYSA-N
XLogP4.02
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide (CID 53088289) is 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide is COc1cccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(C)c(C)c2)c(=O)n3Cc2ccccc2)c1.
What is the InChIKey of 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide?
The InChIKey is ZLCGDTIATHMWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17-12-13-21(14-18(17)2)33-27-24(32(28(33)35)16-19-8-5-4-6-9-19)23(25(29)34)30-26(31-27)20-10-7-11-22(15-20)36-3/h4-15H,16H2,1-3H3,(H2,29,34).
What are the key properties of 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide?
7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).