1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione

C17H22N8O5S — CID 90592326

IUPAC1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C17H22N8O5S/c1-21-10-19-20-16(21)31(29,30)11-4-6-24(7-5-11)12(26)8-25-9-18-14-13(25)15(27)23(3)17(28)22(14)2/h9-11H,4-8H2,1-3H3
InChIKeyOZEUMAISKNLKPH-UHFFFAOYSA-N
MW450.48 g/mol
LogP-1.97
Rot. Bonds4

About 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 90592326) has the molecular formula C17H22N8O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID90592326
Molecular FormulaC17H22N8O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C17H22N8O5S/c1-21-10-19-20-16(21)31(29,30)11-4-6-24(7-5-11)12(26)8-25-9-18-14-13(25)15(27)23(3)17(28)22(14)2/h9-11H,4-8H2,1-3H3
InChIKeyOZEUMAISKNLKPH-UHFFFAOYSA-N
XLogP-1.97
TPSA146.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
7-[2-[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23854247
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
2-cyclohexyl-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592311
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592252
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 23854569
1,3-dimethyl-7-[2-oxo-2-(4-quinoxalin-2-yloxypiperidin-1-yl)ethyl]purine-2,6-dione
CID 90559993
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-(5-morpholin-4-yltetrazol-2-yl)ethanone
CID 90592246

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione (CID 90592326) is 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione is Cn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is OZEUMAISKNLKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O5S/c1-21-10-19-20-16(21)31(29,30)11-4-6-24(7-5-11)12(26)8-25-9-18-14-13(25)15(27)23(3)17(28)22(14)2/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 450.48 g/mol, XLogP of -1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 90592326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).