N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide

C24H21F2N5O3S — CID 146528110

IUPACN-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(C)c(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1
InChIInChI=1S/C24H21F2N5O3S/c1-15-13-19(34-23-17(9-6-11-28-23)18-10-12-29-24(27-2)30-18)20(25)21(26)22(15)31-35(32,33)14-16-7-4-3-5-8-16/h3-13,31H,14H2,1-2H3,(H,27,29,30)
InChIKeyXHSUACFMXCEAOQ-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.90
Rot. Bonds8

About N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide

N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide (PubChem CID 146528110) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
PubChem CID146528110
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC NameN-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(C)c(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1
InChIInChI=1S/C24H21F2N5O3S/c1-15-13-19(34-23-17(9-6-11-28-23)18-10-12-29-24(27-2)30-18)20(25)21(26)22(15)31-35(32,33)14-16-7-4-3-5-8-16/h3-13,31H,14H2,1-2H3,(H,27,29,30)
InChIKeyXHSUACFMXCEAOQ-UHFFFAOYSA-N
XLogP4.90
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175122212
N-[4-[[3-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2,3-difluorophenyl]-1-phenylmethanesulfonamide
CID 146528528
N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146451610
1-pyridin-2-yl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfinamide
CID 146528223
1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 167358730
1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528680
tert-butyl 7-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-2,2-difluoro-5-azaspiro[2.5]octane-5-carboxylate
CID 146451288
1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528311

Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide (CID 146528110) is N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide is CNc1nccc(-c2cccnc2Oc2cc(C)c(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1.
What is the InChIKey of N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is XHSUACFMXCEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c1-15-13-19(34-23-17(9-6-11-28-23)18-10-12-29-24(27-2)30-18)20(25)21(26)22(15)31-35(32,33)14-16-7-4-3-5-8-16/h3-13,31H,14H2,1-2H3,(H,27,29,30).
What are the key properties of N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 497.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-6-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146528110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).