5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride

C21H25ClFN3O2S — CID 170749371

IUPAC5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2CCOCC2)nc2cc(C#CC3CCNCC3)cc(F)c12
InChIInChI=1S/C21H24FN3O2S.ClH/c22-17-11-15(2-1-14-3-7-23-8-4-14)12-18-20(17)21(26)25-19(24-18)13-28-16-5-9-27-10-6-16;/h11-12,14,16,23H,3-10,13H2,(H,24,25,26);1H
InChIKeyJGROOCMREVXDPS-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.25
Rot. Bonds3

About 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride

5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride (PubChem CID 170749371) has the molecular formula C21H25ClFN3O2S and a molecular weight of 437.97 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride
PubChem CID170749371
Molecular FormulaC21H25ClFN3O2S
Molecular Weight437.97 g/mol
Exact Mass437.13
IUPAC Name5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CSC2CCOCC2)nc2cc(C#CC3CCNCC3)cc(F)c12
InChIInChI=1S/C21H24FN3O2S.ClH/c22-17-11-15(2-1-14-3-7-23-8-4-14)12-18-20(17)21(26)25-19(24-18)13-28-16-5-9-27-10-6-16;/h11-12,14,16,23H,3-10,13H2,(H,24,25,26);1H
InChIKeyJGROOCMREVXDPS-UHFFFAOYSA-N
XLogP3.25
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride with MolForge

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Related Compounds

5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
2-[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]acetaldehyde
CID 170748896
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697243
7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696992
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138697104
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride (CID 170749371) is 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(CSC2CCOCC2)nc2cc(C#CC3CCNCC3)cc(F)c12.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is JGROOCMREVXDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S.ClH/c22-17-11-15(2-1-14-3-7-23-8-4-14)12-18-20(17)21(26)25-19(24-18)13-28-16-5-9-27-10-6-16;/h11-12,14,16,23H,3-10,13H2,(H,24,25,26);1H.
What are the key properties of 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride?
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 437.97 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 170749371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).