5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C21H27F3N4O2S — CID 138697103

IUPAC5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCN1CC[C@H](CNc2cc3nc(CSC4CCOCC4)[nH]c(=O)c3c(F)c2F)[C@H](F)C1
InChIInChI=1S/C21H27F3N4O2S/c1-28-5-2-12(14(22)10-28)9-25-16-8-15-18(20(24)19(16)23)21(29)27-17(26-15)11-31-13-3-6-30-7-4-13/h8,12-14,25H,2-7,9-11H2,1H3,(H,26,27,29)/t12-,14-/m1/s1
InChIKeyGSMWHLZZOUQMCT-TZMCWYRMSA-N
MW456.53 g/mol
LogP3.32
Rot. Bonds6

About 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138697103) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138697103
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC Name5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCN1CC[C@H](CNc2cc3nc(CSC4CCOCC4)[nH]c(=O)c3c(F)c2F)[C@H](F)C1
InChIInChI=1S/C21H27F3N4O2S/c1-28-5-2-12(14(22)10-28)9-25-16-8-15-18(20(24)19(16)23)21(29)27-17(26-15)11-31-13-3-6-30-7-4-13/h8,12-14,25H,2-7,9-11H2,1H3,(H,26,27,29)/t12-,14-/m1/s1
InChIKeyGSMWHLZZOUQMCT-TZMCWYRMSA-N
XLogP3.32
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697243
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696589
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175055462
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
CID 142611399
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696992
2-[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]acetaldehyde
CID 170748896
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
CID 158657048
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696584

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138697103) is 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is CN1CC[C@H](CNc2cc3nc(CSC4CCOCC4)[nH]c(=O)c3c(F)c2F)[C@H](F)C1.
What is the InChIKey of 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is GSMWHLZZOUQMCT-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-28-5-2-12(14(22)10-28)9-25-16-8-15-18(20(24)19(16)23)21(29)27-17(26-15)11-31-13-3-6-30-7-4-13/h8,12-14,25H,2-7,9-11H2,1H3,(H,26,27,29)/t12-,14-/m1/s1.
What are the key properties of 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 456.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138697103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).