2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid

C24H24N6O7 — CID 118723811

IUPAC2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid
SMILESCN(CCOc1ccc(-c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2CC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C24H24N6O7/c1-27(17-5-3-4-10-25-17)11-12-37-16-8-6-15(7-9-16)21-26-22-20(29(21)13-18(31)32)23(35)30(14-19(33)34)24(36)28(22)2/h3-10H,11-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYUTVWXGCARZDEQ-UHFFFAOYSA-N
MW508.49 g/mol
LogP0.64
Rot. Bonds10

About 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid

2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid (PubChem CID 118723811) has the molecular formula C24H24N6O7 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid
PubChem CID118723811
Molecular FormulaC24H24N6O7
Molecular Weight508.49 g/mol
Exact Mass508.17
IUPAC Name2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid
SMILESCN(CCOc1ccc(-c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2CC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C24H24N6O7/c1-27(17-5-3-4-10-25-17)11-12-37-16-8-6-15(7-9-16)21-26-22-20(29(21)13-18(31)32)23(35)30(14-19(33)34)24(36)28(22)2/h3-10H,11-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYUTVWXGCARZDEQ-UHFFFAOYSA-N
XLogP0.64
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid (CID 118723811) is 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid is CN(CCOc1ccc(-c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2CC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid?
The InChIKey is YUTVWXGCARZDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O7/c1-27(17-5-3-4-10-25-17)11-12-37-16-8-6-15(7-9-16)21-26-22-20(29(21)13-18(31)32)23(35)30(14-19(33)34)24(36)28(22)2/h3-10H,11-14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid?
2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid has a molecular weight of 508.49 g/mol, XLogP of 0.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2,6-dioxopurin-7-yl]acetic acid is sourced from PubChem (CID 118723811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).