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Home> Hot Product Listed 2   > 2,6-difluoro-n-{3-[2-isopropyl-5-(2-{4-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-methoxy-5-methyl...
37299-86-8 structure

2,6-difluoro-n-{3-[2-isopropyl-5-(2-{4-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-methoxy-5-methylphenylamino}-pyrimidin-4-yl)thiazol-4-yl]phenyl}-benzenesulfonamide

Iupac Name:disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;chloride
CAS No.:37299-86-8
Molecular Weight:566.99
Molecular Formula:C15H20N4O3S (isomer)
Names and Identifiers
Synonyms

2,6-difluoro-n-(3-{2-isopropyl-5-[2-({4-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-methoxy-5-methylphenyl}amino)pyrimidin-4-yl]-1,3-thiazol-4-yl}phenyl)benzenesulfonamide 2,6-difluoro-n-[3-[5-[2-[[2-methoxy-5-methyl-4-[4-[2-(methylsulfonyl)ethyl]-1-piperazinyl]phenyl]amino]-4-pyrimidinyl]-2-(1-methylethyl)-4-thiazolyl]phenyl]benzenesulfonamide KB-18322 SCHEMBL1726362 ZINC150387713

Inchi
InChI=1S/C29H30N2O5.ClH.2Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(28(32)33)15-24(21)29(34)35;;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);1H;;/q;;2*+1/p-2
InChkey
NRZDMKVYRRMFRR-UHFFFAOYSA-L
Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Cl-]
Safety and Handling
Safety Statements
Moderately toxic by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−, NOx, and Na2O. See also CHLORIDES.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:566.99g/mol
  • Molecular Formula:C15H20N4O3S
  • Compound Is Canonicalized:True
  • Exact Mass:566.156
  • Monoisotopic Mass:566.156
  • Complexity:925
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:95.7A^2
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADceB7ODAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAAAAAADAzBmAQyzoMABACo AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGOSjmwBnI6YeY/vOOyAACAgAYAACQAAQEADAAAAAAAAAA AA==
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