(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid

C20H24F2N4O3S — CID 138696994

IUPAC(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)[C@@H](F)C1
InChIInChI=1S/C20H24F2N4O3S/c21-13-7-12(23-11-3-1-2-4-11)8-15-18(13)19(27)25-17(24-15)10-30-16-5-6-26(20(28)29)9-14(16)22/h7-8,11,14,16,23H,1-6,9-10H2,(H,28,29)(H,24,25,27)/t14-,16+/m0/s1
InChIKeyNXYRDZRFEFOUIL-GOEBONIOSA-N
MW438.50 g/mol
LogP3.74
Rot. Bonds5

About (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid

(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 138696994) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID138696994
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)[C@@H](F)C1
InChIInChI=1S/C20H24F2N4O3S/c21-13-7-12(23-11-3-1-2-4-11)8-15-18(13)19(27)25-17(24-15)10-30-16-5-6-26(20(28)29)9-14(16)22/h7-8,11,14,16,23H,1-6,9-10H2,(H,28,29)(H,24,25,27)/t14-,16+/m0/s1
InChIKeyNXYRDZRFEFOUIL-GOEBONIOSA-N
XLogP3.74
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697374
4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
CID 138697367
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-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
CID 142611399
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
CID 158657048
7-(cyclopentylamino)-5-fluoro-3H-quinazolin-4-one
CID 172702324
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
7-(cyclopropylmethoxy)-5-fluoro-2-[[(3R,4R)-3-fluoropiperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one;methane;hydrochloride
CID 161022286
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175055462
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696942

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid (CID 138696994) is (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)[C@@H](F)C1.
What is the InChIKey of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is NXYRDZRFEFOUIL-GOEBONIOSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c21-13-7-12(23-11-3-1-2-4-11)8-15-18(13)19(27)25-17(24-15)10-30-16-5-6-26(20(28)29)9-14(16)22/h7-8,11,14,16,23H,1-6,9-10H2,(H,28,29)(H,24,25,27)/t14-,16+/m0/s1.
What are the key properties of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 438.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 138696994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).