2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid

C24H20N6O3 — CID 129155282

IUPAC2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
SMILESCc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(=O)O)nc43)cc2)n1
InChIInChI=1S/C24H20N6O3/c1-14-12-29(2)21(26-14)16-9-7-15(8-10-16)13-30-22-19(27-24(30)33)11-25-20(28-22)17-5-3-4-6-18(17)23(31)32/h3-12H,13H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyKIWWQZGQWPQAHX-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.24
Rot. Bonds5

About 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid

2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid (PubChem CID 129155282) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
PubChem CID129155282
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid
SMILESCc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(=O)O)nc43)cc2)n1
InChIInChI=1S/C24H20N6O3/c1-14-12-29(2)21(26-14)16-9-7-15(8-10-16)13-30-22-19(27-24(30)33)11-25-20(28-22)17-5-3-4-6-18(17)23(31)32/h3-12H,13H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyKIWWQZGQWPQAHX-UHFFFAOYSA-N
XLogP3.24
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
The IUPAC name of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid (CID 129155282) is 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid.
What is the SMILES notation for 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
The canonical SMILES for 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid is Cc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(=O)O)nc43)cc2)n1.
What is the InChIKey of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
The InChIKey is KIWWQZGQWPQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-14-12-29(2)21(26-14)16-9-7-15(8-10-16)13-30-22-19(27-24(30)33)11-25-20(28-22)17-5-3-4-6-18(17)23(31)32/h3-12H,13H2,1-2H3,(H,27,33)(H,31,32).
What are the key properties of 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid?
2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoic acid is sourced from PubChem (CID 129155282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).