ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate

C22H28N6O4 — CID 16618570

IUPACethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIInChI=1S/C22H28N6O4/c1-3-32-17(29)15-26-11-13-27(14-12-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)10-9-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,24,30,31)
InChIKeyOQXHBYVTVBSALM-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.35
Rot. Bonds7

About ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate

ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate (PubChem CID 16618570) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
PubChem CID16618570
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nameethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIInChI=1S/C22H28N6O4/c1-3-32-17(29)15-26-11-13-27(14-12-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)10-9-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,24,30,31)
InChIKeyOQXHBYVTVBSALM-UHFFFAOYSA-N
XLogP0.35
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate (CID 16618570) is ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
The InChIKey is OQXHBYVTVBSALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-3-32-17(29)15-26-11-13-27(14-12-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)10-9-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,24,30,31).
What are the key properties of ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate has a molecular weight of 440.50 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 16618570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).