3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione

C24H30N6O3 — CID 23536873

IUPAC3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(C)cc1)c(=O)n2C
InChIInChI=1S/C24H30N6O3/c1-16(2)9-12-29-20-21(26-23(29)28-13-10-25-11-14-28)27(4)24(33)30(22(20)32)15-19(31)18-7-5-17(3)6-8-18/h5-9,25H,10-15H2,1-4H3
InChIKeyGXZLIRWVFXFHIV-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.46
Rot. Bonds6

About 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione

3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 23536873) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
PubChem CID23536873
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(C)cc1)c(=O)n2C
InChIInChI=1S/C24H30N6O3/c1-16(2)9-12-29-20-21(26-23(29)28-13-10-25-11-14-28)27(4)24(33)30(22(20)32)15-19(31)18-7-5-17(3)6-8-18/h5-9,25H,10-15H2,1-4H3
InChIKeyGXZLIRWVFXFHIV-UHFFFAOYSA-N
XLogP1.46
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 22029955
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
methane;1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159936155
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029945
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
CID 157191086
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029386

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione (CID 23536873) is 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(C)cc1)c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is GXZLIRWVFXFHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-16(2)9-12-29-20-21(26-23(29)28-13-10-25-11-14-28)27(4)24(33)30(22(20)32)15-19(31)18-7-5-17(3)6-8-18/h5-9,25H,10-15H2,1-4H3.
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione?
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 450.54 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 23536873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).