2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile

C24H23N7O2 — CID 10181799

IUPAC2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H23N7O2/c25-14-18-8-4-5-9-19(18)16-30-20-21(27-23(30)29-12-10-26-11-13-29)31(24(33)28-22(20)32)15-17-6-2-1-3-7-17/h1-9,26H,10-13,15-16H2,(H,28,32,33)
InChIKeyFQNCNHMYMXLKJN-UHFFFAOYSA-N
MW441.50 g/mol
LogP1.26
Rot. Bonds5

About 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile

2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile (PubChem CID 10181799) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
PubChem CID10181799
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H23N7O2/c25-14-18-8-4-5-9-19(18)16-30-20-21(27-23(30)29-12-10-26-11-13-29)31(24(33)28-22(20)32)15-17-6-2-1-3-7-17/h1-9,26H,10-13,15-16H2,(H,28,32,33)
InChIKeyFQNCNHMYMXLKJN-UHFFFAOYSA-N
XLogP1.26
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile with MolForge

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Related Compounds

3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 10113521
8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
CID 89356853
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
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile
CID 22029534
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione
CID 22508635
3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione
CID 10282141
2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile
CID 23070780
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile (CID 10181799) is 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile?
The InChIKey is FQNCNHMYMXLKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c25-14-18-8-4-5-9-19(18)16-30-20-21(27-23(30)29-12-10-26-11-13-29)31(24(33)28-22(20)32)15-17-6-2-1-3-7-17/h1-9,26H,10-13,15-16H2,(H,28,32,33).
What are the key properties of 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile?
2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile has a molecular weight of 441.50 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 10181799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).