2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid

C17H26N6O4 — CID 10474792

IUPAC2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid
SMILESCCC(C)n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(=O)O
InChIInChI=1S/C17H26N6O4/c1-5-10(2)22-12-13(19-16(22)21-8-6-18-7-9-21)23(11(3)15(25)26)17(27)20(4)14(12)24/h10-11,18H,5-9H2,1-4H3,(H,25,26)
InChIKeyFPNQLDWEDRVLJJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP-0.08
Rot. Bonds5

About 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid

2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid (PubChem CID 10474792) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid
PubChem CID10474792
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid
SMILESCCC(C)n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(=O)O
InChIInChI=1S/C17H26N6O4/c1-5-10(2)22-12-13(19-16(22)21-8-6-18-7-9-21)23(11(3)15(25)26)17(27)20(4)14(12)24/h10-11,18H,5-9H2,1-4H3,(H,25,26)
InChIKeyFPNQLDWEDRVLJJ-UHFFFAOYSA-N
XLogP-0.08
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid 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

ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 22029570
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6939531
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
CID 70859769
8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
8-amino-3-butan-2-yl-1,7-dimethylpurine-2,6-dione
CID 82464848

Frequently Asked Questions

What is the IUPAC name of 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid?
The IUPAC name of 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid (CID 10474792) is 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid.
What is the SMILES notation for 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid?
The canonical SMILES for 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid is CCC(C)n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(=O)O.
What is the InChIKey of 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid?
The InChIKey is FPNQLDWEDRVLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-5-10(2)22-12-13(19-16(22)21-8-6-18-7-9-21)23(11(3)15(25)26)17(27)20(4)14(12)24/h10-11,18H,5-9H2,1-4H3,(H,25,26).
What are the key properties of 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid?
2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid has a molecular weight of 378.43 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid is sourced from PubChem (CID 10474792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).