3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione

C16H13N5O2S — CID 6485821

IUPAC3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione
SMILESCn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H13N5O2S/c1-20-12-13(21(2)15(23)19-14(12)22)18-16(20)24-11-8-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,19,22,23)
InChIKeyUHUHSGFUUWVRBO-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.66
Rot. Bonds2

About 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione

3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione (PubChem CID 6485821) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione
PubChem CID6485821
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione
SMILESCn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H13N5O2S/c1-20-12-13(21(2)15(23)19-14(12)22)18-16(20)24-11-8-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,19,22,23)
InChIKeyUHUHSGFUUWVRBO-UHFFFAOYSA-N
XLogP1.66
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-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

Linagliptin
CID 10096344
7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CID 57389748
8-(1,3-Benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
CID 650200
1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(piperazin-1-yl)-xanthine
CID 11374531
2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57406994
[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]azanium
CID 24916993
8-Bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 24750049
8-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 648699
7-Benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 652567
8-[Benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 666425
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione
CID 667299

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione (CID 6485821) is 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione is Cn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione?
The InChIKey is UHUHSGFUUWVRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-20-12-13(21(2)15(23)19-14(12)22)18-16(20)24-11-8-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,19,22,23).
What are the key properties of 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione?
3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione has a molecular weight of 339.38 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-quinolin-2-ylsulfanylpurine-2,6-dione is sourced from PubChem (CID 6485821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).