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

C25H32F4N4O3S — CID 138697377

IUPACtert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C25H32F4N4O3S/c1-24(2,3)36-23(35)33-9-8-16(12-19(33)25(27,28)29)37-13-20-31-18-11-15(30-14-6-4-5-7-14)10-17(26)21(18)22(34)32-20/h10-11,14,16,19,30H,4-9,12-13H2,1-3H3,(H,31,32,34)/t16-,19+/m0/s1
InChIKeyTXBHCBUVDRZFOL-QFBILLFUSA-N
MW544.62 g/mol
LogP5.98
Rot. Bonds5

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

tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 138697377) has the molecular formula C25H32F4N4O3S and a molecular weight of 544.62 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID138697377
Molecular FormulaC25H32F4N4O3S
Molecular Weight544.62 g/mol
Exact Mass544.21
IUPAC Nametert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C25H32F4N4O3S/c1-24(2,3)36-23(35)33-9-8-16(12-19(33)25(27,28)29)37-13-20-31-18-11-15(30-14-6-4-5-7-14)10-17(26)21(18)22(34)32-20/h10-11,14,16,19,30H,4-9,12-13H2,1-3H3,(H,31,32,34)/t16-,19+/m0/s1
InChIKeyTXBHCBUVDRZFOL-QFBILLFUSA-N
XLogP5.98
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
CID 138697367
tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
CID 66968258
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
5,6-difluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138696811
7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
CID 142611399
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696942
tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 171479849
7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 138697136
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175055462
tert-butyl (2R,4S)-4-(2-chloropyrimidin-4-yl)oxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 170752032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate (CID 138697377) is tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)C[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is TXBHCBUVDRZFOL-QFBILLFUSA-N. The full InChI is InChI=1S/C25H32F4N4O3S/c1-24(2,3)36-23(35)33-9-8-16(12-19(33)25(27,28)29)37-13-20-31-18-11-15(30-14-6-4-5-7-14)10-17(26)21(18)22(34)32-20/h10-11,14,16,19,30H,4-9,12-13H2,1-3H3,(H,31,32,34)/t16-,19+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[[7-(cyclopentylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 138697377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).