8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione

C25H32N6O3 — CID 57499407

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1C)c(=O)n2C
InChIInChI=1S/C25H32N6O3/c1-16(2)11-13-30-21-22(27-24(30)29-12-7-9-18(26)14-29)28(4)25(34)31(23(21)33)15-20(32)19-10-6-5-8-17(19)3/h5-6,8,10-11,18H,7,9,12-15,26H2,1-4H3
InChIKeyXGASKRFZMIZJSN-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.98
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione (PubChem CID 57499407) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
PubChem CID57499407
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1C)c(=O)n2C
InChIInChI=1S/C25H32N6O3/c1-16(2)11-13-30-21-22(27-24(30)29-12-7-9-18(26)14-29)28(4)25(34)31(23(21)33)15-20(32)19-10-6-5-8-17(19)3/h5-6,8,10-11,18H,7,9,12-15,26H2,1-4H3
InChIKeyXGASKRFZMIZJSN-UHFFFAOYSA-N
XLogP1.98
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione 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

2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730
2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide
CID 66753742
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66754097
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione
CID 66724154
1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66753777
N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
CID 57499111
3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
CID 66754298
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinic acid
CID 174454845
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione (CID 57499407) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1C)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is XGASKRFZMIZJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(2)11-13-30-21-22(27-24(30)29-12-7-9-18(26)14-29)28(4)25(34)31(23(21)33)15-20(32)19-10-6-5-8-17(19)3/h5-6,8,10-11,18H,7,9,12-15,26H2,1-4H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 464.57 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 57499407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).