4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid

C23H20N6O4 — CID 134205590

IUPAC4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20N6O4/c1-2-28-20-19(21(30)26-23(28)33)29(12-14-6-8-15(9-7-14)22(31)32)18(25-20)11-16-13-27-10-4-3-5-17(27)24-16/h3-10,13H,2,11-12H2,1H3,(H,31,32)(H,26,30,33)
InChIKeyZRFNOGXIUVPGGT-UHFFFAOYSA-N
MW444.45 g/mol
LogP1.89
Rot. Bonds6

About 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid

4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid (PubChem CID 134205590) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid
PubChem CID134205590
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20N6O4/c1-2-28-20-19(21(30)26-23(28)33)29(12-14-6-8-15(9-7-14)22(31)32)18(25-20)11-16-13-27-10-4-3-5-17(27)24-16/h3-10,13H,2,11-12H2,1H3,(H,31,32)(H,26,30,33)
InChIKeyZRFNOGXIUVPGGT-UHFFFAOYSA-N
XLogP1.89
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid (CID 134205590) is 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid?
The InChIKey is ZRFNOGXIUVPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-2-28-20-19(21(30)26-23(28)33)29(12-14-6-8-15(9-7-14)22(31)32)18(25-20)11-16-13-27-10-4-3-5-17(27)24-16/h3-10,13H,2,11-12H2,1H3,(H,31,32)(H,26,30,33).
What are the key properties of 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid?
4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid has a molecular weight of 444.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 134205590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).