7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one

C21H26F2N4O2S — CID 142611399

IUPAC7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(Nc2cc3nc(CSC4CCCCC4)[nH]c(=O)c3c(F)c2F)C1
InChIInChI=1S/C21H26F2N4O2S/c1-12(28)27-8-7-13(10-27)24-16-9-15-18(20(23)19(16)22)21(29)26-17(25-15)11-30-14-5-3-2-4-6-14/h9,13-14,24H,2-8,10-11H2,1H3,(H,25,26,29)
InChIKeySDSXVORSYLPMLH-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.80
Rot. Bonds5

About 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one

7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one (PubChem CID 142611399) has the molecular formula C21H26F2N4O2S and a molecular weight of 436.53 g/mol. Its IUPAC name is 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
PubChem CID142611399
Molecular FormulaC21H26F2N4O2S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(Nc2cc3nc(CSC4CCCCC4)[nH]c(=O)c3c(F)c2F)C1
InChIInChI=1S/C21H26F2N4O2S/c1-12(28)27-8-7-13(10-27)24-16-9-15-18(20(23)19(16)22)21(29)26-17(25-15)11-30-14-5-3-2-4-6-14/h9,13-14,24H,2-8,10-11H2,1H3,(H,25,26,29)
InChIKeySDSXVORSYLPMLH-UHFFFAOYSA-N
XLogP3.80
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one 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

5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138696811
4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
CID 138697367
5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697103
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696942
(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid
CID 138696994
(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697374
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
CID 158657048
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138697104
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696992

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one (CID 142611399) is 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one is CC(=O)N1CCC(Nc2cc3nc(CSC4CCCCC4)[nH]c(=O)c3c(F)c2F)C1.
What is the InChIKey of 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one?
The InChIKey is SDSXVORSYLPMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2S/c1-12(28)27-8-7-13(10-27)24-16-9-15-18(20(23)19(16)22)21(29)26-17(25-15)11-30-14-5-3-2-4-6-14/h9,13-14,24H,2-8,10-11H2,1H3,(H,25,26,29).
What are the key properties of 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one?
7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one has a molecular weight of 436.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one is sourced from PubChem (CID 142611399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).