4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid

C19H23FN4O3S — CID 138697367

IUPAC4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(SCc2nc3cc(NC4CCC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H23FN4O3S/c20-14-8-12(21-11-2-1-3-11)9-15-17(14)18(25)23-16(22-15)10-28-13-4-6-24(7-5-13)19(26)27/h8-9,11,13,21H,1-7,10H2,(H,26,27)(H,22,23,25)
InChIKeyKCKAEJXEWOSLRN-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.40
Rot. Bonds5

About 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid

4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid (PubChem CID 138697367) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
PubChem CID138697367
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC Name4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(SCc2nc3cc(NC4CCC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H23FN4O3S/c20-14-8-12(21-11-2-1-3-11)9-15-17(14)18(25)23-16(22-15)10-28-13-4-6-24(7-5-13)19(26)27/h8-9,11,13,21H,1-7,10H2,(H,26,27)(H,22,23,25)
InChIKeyKCKAEJXEWOSLRN-UHFFFAOYSA-N
XLogP3.40
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(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
tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 138697377
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138697104
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
CID 158657048
7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
CID 142611399
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696942

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid (CID 138697367) is 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(SCc2nc3cc(NC4CCC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid?
The InChIKey is KCKAEJXEWOSLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c20-14-8-12(21-11-2-1-3-11)9-15-17(14)18(25)23-16(22-15)10-28-13-4-6-24(7-5-13)19(26)27/h8-9,11,13,21H,1-7,10H2,(H,26,27)(H,22,23,25).
What are the key properties of 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid?
4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 138697367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).