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

C25H24N6O4 — CID 134208824

IUPACmethyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C25H24N6O4/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34)
InChIKeyVBYFKIYMVQBKPN-UHFFFAOYSA-N
MW472.51 g/mol
LogP1.91
Rot. Bonds7

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

methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate (PubChem CID 134208824) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
PubChem CID134208824
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Namemethyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C25H24N6O4/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34)
InChIKeyVBYFKIYMVQBKPN-UHFFFAOYSA-N
XLogP1.91
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate (CID 134208824) is methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
The InChIKey is VBYFKIYMVQBKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34).
What are the key properties of methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?
methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate has a molecular weight of 472.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate is sourced from PubChem (CID 134208824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).