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

C22H20F2N4O3S — CID 169220700

IUPAC5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(-c3nc(Nc4ccc(F)c(CS(C)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C22H20F2N4O3S/c1-22(2)16-9-12(4-6-15(16)20(29)28-22)19-18(24)10-25-21(27-19)26-14-5-7-17(23)13(8-14)11-32(3,30)31/h4-10H,11H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyQVKRVOPXJKCOCT-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.69
Rot. Bonds5

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

5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 169220700) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
PubChem CID169220700
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(-c3nc(Nc4ccc(F)c(CS(C)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C22H20F2N4O3S/c1-22(2)16-9-12(4-6-15(16)20(29)28-22)19-18(24)10-25-21(27-19)26-14-5-7-17(23)13(8-14)11-32(3,30)31/h4-10H,11H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyQVKRVOPXJKCOCT-UHFFFAOYSA-N
XLogP3.69
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one (CID 169220700) is 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one is CC1(C)NC(=O)c2ccc(-c3nc(Nc4ccc(F)c(CS(C)(=O)=O)c4)ncc3F)cc21.
What is the InChIKey of 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is QVKRVOPXJKCOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-22(2)16-9-12(4-6-15(16)20(29)28-22)19-18(24)10-25-21(27-19)26-14-5-7-17(23)13(8-14)11-32(3,30)31/h4-10H,11H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 458.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 169220700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).