2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide

C22H27N5O5 — CID 123181278

IUPAC2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OCC(=O)NC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C22H27N5O5/c1-6-26-20-19(21(29)27(7-2)22(26)30)25(4)17(24-20)11-9-14-8-10-15(16(12-14)31-5)32-13-18(28)23-3/h8-12H,6-7,13H2,1-5H3,(H,23,28)
InChIKeyWWMHBAOEXJEQAI-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.24
Rot. Bonds8

About 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide

2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide (PubChem CID 123181278) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
PubChem CID123181278
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OCC(=O)NC)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C22H27N5O5/c1-6-26-20-19(21(29)27(7-2)22(26)30)25(4)17(24-20)11-9-14-8-10-15(16(12-14)31-5)32-13-18(28)23-3/h8-12H,6-7,13H2,1-5H3,(H,23,28)
InChIKeyWWMHBAOEXJEQAI-UHFFFAOYSA-N
XLogP1.24
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 142762775
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
CID 71554563
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 171148348
2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide (CID 123181278) is 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide is CCn1c(=O)c2c(nc(C=Cc3ccc(OCC(=O)NC)c(OC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide?
The InChIKey is WWMHBAOEXJEQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-6-26-20-19(21(29)27(7-2)22(26)30)25(4)17(24-20)11-9-14-8-10-15(16(12-14)31-5)32-13-18(28)23-3/h8-12H,6-7,13H2,1-5H3,(H,23,28).
What are the key properties of 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide?
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide has a molecular weight of 441.49 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide is sourced from PubChem (CID 123181278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).