8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione

C20H27N7O3 — CID 57499128

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccon1)c(=O)n2C
InChIInChI=1S/C20H27N7O3/c1-13(2)6-9-26-16-17(22-19(26)25-8-4-5-14(21)11-25)24(3)20(29)27(18(16)28)12-15-7-10-30-23-15/h6-7,10,14H,4-5,8-9,11-12,21H2,1-3H3
InChIKeyDKHAQCJBLUZNHR-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.83
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione (PubChem CID 57499128) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
PubChem CID57499128
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccon1)c(=O)n2C
InChIInChI=1S/C20H27N7O3/c1-13(2)6-9-26-16-17(22-19(26)25-8-4-5-14(21)11-25)24(3)20(29)27(18(16)28)12-15-7-10-30-23-15/h6-7,10,14H,4-5,8-9,11-12,21H2,1-3H3
InChIKeyDKHAQCJBLUZNHR-UHFFFAOYSA-N
XLogP0.83
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(1,2-oxazol-3-ylmethyl)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

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)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
CID 10436036
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
8-(3-aminopiperidin-1-yl)-1-(isoquinolin-4-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499140
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-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499052
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
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-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione (CID 57499128) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccon1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione?
The InChIKey is DKHAQCJBLUZNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-13(2)6-9-26-16-17(22-19(26)25-8-4-5-14(21)11-25)24(3)20(29)27(18(16)28)12-15-7-10-30-23-15/h6-7,10,14H,4-5,8-9,11-12,21H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione has a molecular weight of 413.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1,2-oxazol-3-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 57499128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).