8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione

C25H34N6O4S — CID 57499353

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(S(C)(=O)=O)cc1)c(=O)n2C
InChIInChI=1S/C25H34N6O4S/c1-17(2)11-14-30-21-22(27-24(30)29-13-5-6-19(26)16-29)28(3)25(33)31(23(21)32)15-12-18-7-9-20(10-8-18)36(4,34)35/h7-11,19H,5-6,12-16,26H2,1-4H3
InChIKeyIXVOHZLHSVYTEH-UHFFFAOYSA-N
MW514.65 g/mol
LogP1.44
Rot. Bonds7

About 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione (PubChem CID 57499353) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione
PubChem CID57499353
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(S(C)(=O)=O)cc1)c(=O)n2C
InChIInChI=1S/C25H34N6O4S/c1-17(2)11-14-30-21-22(27-24(30)29-13-5-6-19(26)16-29)28(3)25(33)31(23(21)32)15-12-18-7-9-20(10-8-18)36(4,34)35/h7-11,19H,5-6,12-16,26H2,1-4H3
InChIKeyIXVOHZLHSVYTEH-UHFFFAOYSA-N
XLogP1.44
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione (CID 57499353) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(S(C)(=O)=O)cc1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione?
The InChIKey is IXVOHZLHSVYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-17(2)11-14-30-21-22(27-24(30)29-13-5-6-19(26)16-29)28(3)25(33)31(23(21)32)15-12-18-7-9-20(10-8-18)36(4,34)35/h7-11,19H,5-6,12-16,26H2,1-4H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione has a molecular weight of 514.65 g/mol, XLogP of 1.44, 7 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-[2-(4-methylsulfonylphenyl)ethyl]purine-2,6-dione is sourced from PubChem (CID 57499353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).