1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide

C22H17F3N6O2S — CID 146528223

IUPAC1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)Cc3ccccn3)c(F)c2F)n1
InChIInChI=1S/C22H17F3N6O2S/c1-26-22-29-10-7-16(30-22)14-6-4-9-28-21(14)33-17-11-15(23)20(19(25)18(17)24)31-34(32)12-13-5-2-3-8-27-13/h2-11,31H,12H2,1H3,(H,26,29,30)
InChIKeyHZWIIXKKWPMSCB-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.46
Rot. Bonds8

About 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide

1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide (PubChem CID 146528223) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide.

Molecular Properties

Compound Name1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide
PubChem CID146528223
Molecular FormulaC22H17F3N6O2S
Molecular Weight486.48 g/mol
Exact Mass486.11
IUPAC Name1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)Cc3ccccn3)c(F)c2F)n1
InChIInChI=1S/C22H17F3N6O2S/c1-26-22-29-10-7-16(30-22)14-6-4-9-28-21(14)33-17-11-15(23)20(19(25)18(17)24)31-34(32)12-13-5-2-3-8-27-13/h2-11,31H,12H2,1H3,(H,26,29,30)
InChIKeyHZWIIXKKWPMSCB-UHFFFAOYSA-N
XLogP4.46
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfinamide
CID 146529253
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528089
1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146529284
N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146528110
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 156701906
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 175109388
N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146451249
1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587973
1-ethyl-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46890315
(3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175122212
1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528247
1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588049

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide?
The IUPAC name of 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide (CID 146528223) is 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide.
What is the SMILES notation for 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide?
The canonical SMILES for 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide is CNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)Cc3ccccn3)c(F)c2F)n1.
What is the InChIKey of 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide?
The InChIKey is HZWIIXKKWPMSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c1-26-22-29-10-7-16(30-22)14-6-4-9-28-21(14)33-17-11-15(23)20(19(25)18(17)24)31-34(32)12-13-5-2-3-8-27-13/h2-11,31H,12H2,1H3,(H,26,29,30).
What are the key properties of 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide?
1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide has a molecular weight of 486.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide is sourced from PubChem (CID 146528223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).