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

C23H23FN4O3S — CID 169081000

IUPAC6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C23H23FN4O3S/c1-23(2)13-26-21(29)17-6-4-14(11-18(17)23)20-8-9-25-22(28-20)27-16-5-7-19(24)15(10-16)12-32(3,30)31/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyMXAHLILGCUCMBC-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.59
Rot. Bonds5

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

6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 169081000) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID169081000
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C23H23FN4O3S/c1-23(2)13-26-21(29)17-6-4-14(11-18(17)23)20-8-9-25-22(28-20)27-16-5-7-19(24)15(10-16)12-32(3,30)31/h4-11H,12-13H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyMXAHLILGCUCMBC-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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 169081000) is 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(CS(C)(=O)=O)c4)n3)cc21.
What is the InChIKey of 6-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is MXAHLILGCUCMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-23(2)13-26-21(29)17-6-4-14(11-18(17)23)20-8-9-25-22(28-20)27-16-5-7-19(24)15(10-16)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-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[2-[4-fluoro-3-(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-[2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169081000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).