2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid

C25H32N6O4 — CID 57499152

IUPAC2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)O
InChIInChI=1S/C25H32N6O4/c1-17(2)10-13-29-21-22(27-24(29)28-12-6-9-19(26)15-28)31(16-20(32)33)25(35)30(23(21)34)14-11-18-7-4-3-5-8-18/h3-5,7-8,10,19H,6,9,11-16,26H2,1-2H3,(H,32,33)
InChIKeyYVCFVNBESLSDIW-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.58
Rot. Bonds8

About 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid

2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid (PubChem CID 57499152) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
PubChem CID57499152
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)O
InChIInChI=1S/C25H32N6O4/c1-17(2)10-13-29-21-22(27-24(29)28-12-6-9-19(26)15-28)31(16-20(32)33)25(35)30(23(21)34)14-11-18-7-4-3-5-8-18/h3-5,7-8,10,19H,6,9,11-16,26H2,1-2H3,(H,32,33)
InChIKeyYVCFVNBESLSDIW-UHFFFAOYSA-N
XLogP1.58
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
CID 57499323
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)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051
8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499052
2-[8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
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-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
CID 174466994
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
methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate
CID 57499331
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid?
The IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid (CID 57499152) is 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid?
The canonical SMILES for 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)O.
What is the InChIKey of 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid?
The InChIKey is YVCFVNBESLSDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-17(2)10-13-29-21-22(27-24(29)28-12-6-9-19(26)15-28)31(16-20(32)33)25(35)30(23(21)34)14-11-18-7-4-3-5-8-18/h3-5,7-8,10,19H,6,9,11-16,26H2,1-2H3,(H,32,33).
What are the key properties of 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid?
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid has a molecular weight of 480.57 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid is sourced from PubChem (CID 57499152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).