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

C21H24F4N4O3S — CID 138697374

IUPAC(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)[C@H](C(F)(F)F)C1
InChIInChI=1S/C21H24F4N4O3S/c22-14-7-12(26-11-3-1-2-4-11)8-15-18(14)19(30)28-17(27-15)10-33-16-5-6-29(20(31)32)9-13(16)21(23,24)25/h7-8,11,13,16,26H,1-6,9-10H2,(H,31,32)(H,27,28,30)/t13-,16-/m1/s1
InChIKeyFKEBNPUEDIGYAW-CZUORRHYSA-N
MW488.51 g/mol
LogP4.58
Rot. Bonds5

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

(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 138697374) has the molecular formula C21H24F4N4O3S and a molecular weight of 488.51 g/mol. Its IUPAC name is (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID138697374
Molecular FormulaC21H24F4N4O3S
Molecular Weight488.51 g/mol
Exact Mass488.15
IUPAC Name(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)[C@H](C(F)(F)F)C1
InChIInChI=1S/C21H24F4N4O3S/c22-14-7-12(26-11-3-1-2-4-11)8-15-18(14)19(30)28-17(27-15)10-33-16-5-6-29(20(31)32)9-13(16)21(23,24)25/h7-8,11,13,16,26H,1-6,9-10H2,(H,31,32)(H,27,28,30)/t13-,16-/m1/s1
InChIKeyFKEBNPUEDIGYAW-CZUORRHYSA-N
XLogP4.58
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
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-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
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
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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid (CID 138697374) is (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid is O=C(O)N1CC[C@@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is FKEBNPUEDIGYAW-CZUORRHYSA-N. The full InChI is InChI=1S/C21H24F4N4O3S/c22-14-7-12(26-11-3-1-2-4-11)8-15-18(14)19(30)28-17(27-15)10-33-16-5-6-29(20(31)32)9-13(16)21(23,24)25/h7-8,11,13,16,26H,1-6,9-10H2,(H,31,32)(H,27,28,30)/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
(3S,4R)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 488.51 g/mol, XLogP of 4.58, 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-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 138697374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).