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

C29H27N5O2 — CID 53088282

IUPAC7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
SMILESCCc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(C)c(C)c2)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C29H27N5O2/c1-4-20-11-13-22(14-12-20)27-31-24(26(30)35)25-28(32-27)34(23-15-10-18(2)19(3)16-23)29(36)33(25)17-21-8-6-5-7-9-21/h5-16H,4,17H2,1-3H3,(H2,30,35)
InChIKeyGDKYWWSXHPVQRL-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.58
Rot. Bonds6

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

7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide (PubChem CID 53088282) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
PubChem CID53088282
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
SMILESCCc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(C)c(C)c2)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C29H27N5O2/c1-4-20-11-13-22(14-12-20)27-31-24(26(30)35)25-28(32-27)34(23-15-10-18(2)19(3)16-23)29(36)33(25)17-21-8-6-5-7-9-21/h5-16H,4,17H2,1-3H3,(H2,30,35)
InChIKeyGDKYWWSXHPVQRL-UHFFFAOYSA-N
XLogP4.58
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide (CID 53088282) is 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide is CCc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(C)c(C)c2)c(=O)n3Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide?
The InChIKey is GDKYWWSXHPVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-4-20-11-13-22(14-12-20)27-31-24(26(30)35)25-28(32-27)34(23-15-10-18(2)19(3)16-23)29(36)33(25)17-21-8-6-5-7-9-21/h5-16H,4,17H2,1-3H3,(H2,30,35).
What are the key properties of 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide?
7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).