1. chem960
  2. 850140-72-6
Inleiding
Afatinib is a potent \ irreversible dual inhibitor of epidermal growth factor receptor (EGFR) and human epidermal growth factor receptor 2 (HER2) tyrosine kinase. This product is suitable for the treatment of the following patients: 1. Locally advanced or metastatic non-small cell lung cancer (NSCLC) with epidermal growth factor receptor (EGFR) gene sensitive mutation, No previous treatment with EGFR tyrosine kinase inhibitors (TKIs) for locally advanced or metastatic squamous histologic non-small cell lung cancer (NSCLC) during or after platinum containing chemotherapy.
Naam en identificatie
  • (S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
  • Afatinib E-Isomer
  • Afatinib
  • BIBW 2992
  • 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,4-a]pyrazine hydrochloride
  • BIBW-2992
  • Tovok
  • BIBW2992
  • Tomtovok
  • Afatinib (BIBW2992)
  • N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide
  • C24H25ClFN5O3
  • (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
  • (2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide (ACI)
  • Gilotrif
  • Giotrif
  • MDL:MFCD12407405
  • InChIKey:ULXXDDBFHOBEHA-CWDCEQMOSA-N
  • Inchi:1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
  • SMILES:N(C1C=CC(F)=C(Cl)C=1)C1=NC=NC2=CC(=C(C=C12)NC(=O)/C=C/CN(C)C)O[C@@H]1COCC1
Chemische en fysische eigenschappen

Berekende eigenschappen

  • Exacte massa: 485.9g/mol
  • Oppervlakte lading: 0
  • XLogP3: 3.6
  • Aantal waterstofbonddonors: 2
  • Aantal waterstofbondacceptatoren: 8
  • Aantal draaibare bindingen: 8
  • Monoisotopische massa: 485.162996g/mol
  • Monoisotopische massa: 485.162996g/mol
  • Topologisch pooloppervlak: 88.6Ų
  • Zware atoomtelling: 34
  • Complexiteit: 702
  • Aantal isotopen atomen: 0
  • Gedefinieerd atoomstereocentrumaantal: 1
  • Ongedefinieerd atoomstereocentrumaantal: 0
  • Gedefinieerd stereocenter aantal obligaties: 1
  • Ongedefinieerd stereocenter aantal bindingen: 0
  • Aantal covalent gebonden eenheden: 1

Experimentele eigenschappen

  • LogboekP: 4.53590
  • PSA: 88.61000
  • Kookpunt: 676.917°C at 760 mmHg
  • Smeltpunt: 102°C(lit.)
  • Kleur/vorm: Powder
  • Dichtheid: 1.380
Beveiligingsinformatie
  • Gevaarverklaring:H302
  • Waarschuwingsverklaring:P280-P305+P351+P338
  • Opslagvoorwaarde:0-10°C
  • Signaalwoord:Warning
Synthetisch circuit

Synthetisch circuit 1

Reactievoorwaarden
1.1 Reagents: Triethylamine
Referentie
Graphical synthetic routes of Afatinib
Li, Qingqing; et al, Zhongguo Yiyao Gongye Zazhi, 2015, 46(4), 422-424

Synthetisch circuit 2

Reactievoorwaarden
1.1 Reagents: Hydrochloric acid Solvents: Water ;  40 °C; 10 h, 40 °C
1.2 40 °C; 10 h, 40 °C
1.3 Reagents: Potassium hydroxide ,  Hydrogen ,  Lithium chloride Catalysts: Dimethylformamide ;  1 h
Referentie
Synthesis and optimization of antitumor agent afatinib
Tu, Yuan-biao; et al, Huaxue Shiji, 2016, 38(8), 795-799

Synthetisch circuit 3

Reactievoorwaarden
1.1 Reagents: 1,8-Diazabicyclo[5.4.0]undec-7-ene ,  BOP reagent
1.2 -
Referentie
Graphical synthetic routes of Afatinib
Li, Qingqing; et al, Zhongguo Yiyao Gongye Zazhi, 2015, 46(4), 422-424

Synthetisch circuit 4

Reactievoorwaarden
1.1 Reagents: Oxalyl chloride Catalysts: Dimethylformamide Solvents: Acetonitrile ;  0 °C; 0 °C → 28 °C; 2 h, 28 °C; 28 °C → 0 °C
1.2 Solvents: Acetonitrile ,  N-Methyl-2-pyrrolidone ;  0 °C → 28 °C; 2 h, 28 °C; 28 °C → 0 °C
1.3 Reagents: Lithium hydroxide Solvents: Water ;  0 °C
Referentie
Process for preparation of afatinib dimaleate and its intermediates
, India, , ,

Synthetisch circuit 5

Reactievoorwaarden
1.1 Solvents: Tetrahydrofuran
Referentie
Graphical synthetic routes of Afatinib
Li, Qingqing; et al, Zhongguo Yiyao Gongye Zazhi, 2015, 46(4), 422-424
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