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

C24H22N6O4 — CID 134220521

IUPAC2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C24H22N6O4/c1-2-29-22-21(23(33)27-24(29)34)30(13-16-8-6-15(7-9-16)11-20(31)32)19(26-22)12-17-14-28-10-4-3-5-18(28)25-17/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34)
InChIKeyFZYXGHVDIAXWRR-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.82
Rot. Bonds7

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

2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid (PubChem CID 134220521) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid
PubChem CID134220521
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C24H22N6O4/c1-2-29-22-21(23(33)27-24(29)34)30(13-16-8-6-15(7-9-16)11-20(31)32)19(26-22)12-17-14-28-10-4-3-5-18(28)25-17/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34)
InChIKeyFZYXGHVDIAXWRR-UHFFFAOYSA-N
XLogP1.82
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid (CID 134220521) is 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid?
The InChIKey is FZYXGHVDIAXWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-2-29-22-21(23(33)27-24(29)34)30(13-16-8-6-15(7-9-16)11-20(31)32)19(26-22)12-17-14-28-10-4-3-5-18(28)25-17/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34).
What are the key properties of 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid?
2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid has a molecular weight of 458.48 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 134220521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).