6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C23H23FN4O3S — CID 170542191

IUPAC6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3F)cc21
InChIInChI=1S/C23H23FN4O3S/c1-23(2)13-26-21(29)17-9-6-15(10-18(17)23)20-19(24)11-25-22(28-20)27-16-7-4-14(5-8-16)12-32(3,30)31/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyVCCZXVIAGCFSTO-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.59
Rot. Bonds5

About 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 170542191) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID170542191
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3F)cc21
InChIInChI=1S/C23H23FN4O3S/c1-23(2)13-26-21(29)17-9-6-15(10-18(17)23)20-19(24)11-25-22(28-20)27-16-7-4-14(5-8-16)12-32(3,30)31/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyVCCZXVIAGCFSTO-UHFFFAOYSA-N
XLogP3.59
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081027
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024
4-(4,4-dimethyl-3H-isoquinolin-6-yl)-5-fluoro-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 175742028
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148388
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one
CID 170148341
6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148318
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 174104532
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 170148308

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 170542191) is 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3F)cc21.
What is the InChIKey of 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is VCCZXVIAGCFSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-23(2)13-26-21(29)17-9-6-15(10-18(17)23)20-19(24)11-25-22(28-20)27-16-7-4-14(5-8-16)12-32(3,30)31/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28).
What are the key properties of 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 454.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 170542191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).