3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione

C24H26N6O2 — CID 10113521

IUPAC3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(CCc3ccccc3)c12
InChIInChI=1S/C24H26N6O2/c31-22-20-21(30(24(32)27-22)17-19-9-5-2-6-10-19)26-23(28-15-12-25-13-16-28)29(20)14-11-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H,27,31,32)
InChIKeyHVPCSXHMLGSQSS-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.59
Rot. Bonds6

About 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione

3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 10113521) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
PubChem CID10113521
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(CCc3ccccc3)c12
InChIInChI=1S/C24H26N6O2/c31-22-20-21(30(24(32)27-22)17-19-9-5-2-6-10-19)26-23(28-15-12-25-13-16-28)29(20)14-11-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H,27,31,32)
InChIKeyHVPCSXHMLGSQSS-UHFFFAOYSA-N
XLogP1.59
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
CID 10181799
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]purine-2,6-dione;7-benzyl-3-methyl-8-piperazin-1-yl-1-propylpurine-2,6-dione
CID 158859780
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione (CID 10113521) is 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(CCc3ccccc3)c12.
What is the InChIKey of 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is HVPCSXHMLGSQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c31-22-20-21(30(24(32)27-22)17-19-9-5-2-6-10-19)26-23(28-15-12-25-13-16-28)29(20)14-11-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H,27,31,32).
What are the key properties of 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione?
3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 10113521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).