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

C23H30N6O2S — CID 57499056

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CSc1ccccc1)c(=O)n2C
InChIInChI=1S/C23H30N6O2S/c1-16(2)11-13-28-19-20(25-22(28)27-12-7-8-17(24)14-27)26(3)23(31)29(21(19)30)15-32-18-9-5-4-6-10-18/h4-6,9-11,17H,7-8,12-15,24H2,1-3H3
InChIKeyLQOZPYUAAFNEPF-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.54
Rot. Bonds6

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

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione (PubChem CID 57499056) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
PubChem CID57499056
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CSc1ccccc1)c(=O)n2C
InChIInChI=1S/C23H30N6O2S/c1-16(2)11-13-28-19-20(25-22(28)27-12-7-8-17(24)14-27)26(3)23(31)29(21(19)30)15-32-18-9-5-4-6-10-18/h4-6,9-11,17H,7-8,12-15,24H2,1-3H3
InChIKeyLQOZPYUAAFNEPF-UHFFFAOYSA-N
XLogP2.54
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.54
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

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-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate
CID 174454844
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-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
CID 10436036
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)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051
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
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-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66754097

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione (CID 57499056) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CSc1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione?
The InChIKey is LQOZPYUAAFNEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-16(2)11-13-28-19-20(25-22(28)27-12-7-8-17(24)14-27)26(3)23(31)29(21(19)30)15-32-18-9-5-4-6-10-18/h4-6,9-11,17H,7-8,12-15,24H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione has a molecular weight of 454.60 g/mol, XLogP of 2.54, 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-(phenylsulfanylmethyl)purine-2,6-dione is sourced from PubChem (CID 57499056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).