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Home> Hot Product Listed S   > sunitinib
557795-19-4 structure

sunitinib

Iupac Name:N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CAS No.:557795-19-4
Molecular Weight:402.49800
Molecular Formula:C22H23D4FN4O2 (isomer)
Names and Identifiers
Synonyms

5-(5-Fluoro-2-oxo-1,2-Dihydroindol-3-Ylidenemethyl)-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic Acid (2-Diethylamino-Ethyl)Amide N-[2-(diethylamino)ethyl]-5-[(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide Suniti SUNITINIB BASE SUNITINIB MALEATE SUNITINIB-D4 Sutent-d4

Inchi
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChkey
WINHZLLDWRZWRT-ATVHPVEESA-N
Canonical Smiles
CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
Isomers Smiles
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
Properties
Density
1.229 g/cm3
Melting Point
189-191ºC
Boiling Point
572.1ºC at 760 mmHg
Flash Point
299.8ºC
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

NMR Spectrum
Precursor and Product
Computational chemical data
  • Molecular Weight:402.49800g/mol
  • Molecular Formula:C22H23D4FN4O2
  • Compound Is Canonicalized:True
  • Exact Mass:398.212
  • Monoisotopic Mass:398.212
  • Complexity:636
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.2A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgBwAAAHwAQAAAADAjBngwywJPJkACo AyVyVACCgCAlAiAImaE4ZNgIYHrA1ZGUIYhglgDIyccciICOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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