6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C24H24F2N4OS — CID 174104532

IUPAC6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCS[C@@H](C)c1cc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c(F)cc1F
InChIInChI=1S/C24H24F2N4OS/c1-13(32-4)16-10-21(19(26)11-18(16)25)30-23-27-8-7-20(29-23)14-5-6-15-17(9-14)24(2,3)12-28-22(15)31/h5-11,13H,12H2,1-4H3,(H,28,31)(H,27,29,30)/t13-/m0/s1
InChIKeySDQVFSHPHIBSSJ-ZDUSSCGKSA-N
MW454.55 g/mol
LogP5.61
Rot. Bonds5

About 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 174104532) has the molecular formula C24H24F2N4OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID174104532
Molecular FormulaC24H24F2N4OS
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCS[C@@H](C)c1cc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c(F)cc1F
InChIInChI=1S/C24H24F2N4OS/c1-13(32-4)16-10-21(19(26)11-18(16)25)30-23-27-8-7-20(29-23)14-5-6-15-17(9-14)24(2,3)12-28-22(15)31/h5-11,13H,12H2,1-4H3,(H,28,31)(H,27,29,30)/t13-/m0/s1
InChIKeySDQVFSHPHIBSSJ-ZDUSSCGKSA-N
XLogP5.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 174104532) is 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CS[C@@H](C)c1cc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c(F)cc1F.
What is the InChIKey of 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is SDQVFSHPHIBSSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24F2N4OS/c1-13(32-4)16-10-21(19(26)11-18(16)25)30-23-27-8-7-20(29-23)14-5-6-15-17(9-14)24(2,3)12-28-22(15)31/h5-11,13H,12H2,1-4H3,(H,28,31)(H,27,29,30)/t13-/m0/s1.
What are the key properties of 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 454.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 174104532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).