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Hydrochloric Acid → HCID 178485521, Verbindung

HRID 1014523
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1014523
Cl[C:2]1[N:3]=[C:4]([NH:21][C:22]2[CH:30]=[CH:29][CH:28]=[C:27]([F:31])[C:23]=2[C:24]([NH2:26])=[O:25])[C:5]2[CH:10]=[CH:9][N:8](S(C3C=CC(C)=CC=3)(=O)=O)[C:6]=2[N:7]=1.[C:32]([N:35]1[C:44]2[C:39](=[CH:40][C:41]([O:46][CH3:47])=[C:42]([NH2:45])[CH:43]=2)[CH2:38][CH2:37][CH2:36]1)(=[O:34])[CH3:33].Cl.[C:49](=O)(O)[O-].[Na+].CN.[OH-].[K+]>FC(F)(F)CO.O>[C:32]([N:35]1[C:44]2[C:39](=[CH:40][C:41]([O:46][CH3:47])=[C:42]([NH:45][C:2]3[NH:7][C:6]4=[N:8][CH:9]=[CH:10][C:5]4=[C:4]([NH:21][C:22]4[CH:30]=[CH:29][CH:28]=[C:27]([F:31])[C:23]=4[C:24]([NH:26][CH3:49])=[O:25])[N:3]=3)[CH:43]=2)[CH2:38][CH2:37][CH2:36]1)(=[O:34])[CH3:33]
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

9

Edukt 6

HCID 313Hydrochloric AcidHCID 6329MethylamineHCID 14797Potassium HydroxideHCID 516892Sodium BicarbonateHCID 59442131HCID 59442131, VerbindungHCID 866441882-({2-chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide

Produkt 1

HCID 178485521HCID 178485521, VerbindungAusbeute 14 %

Reagenzien, Katalysatoren, Lösungsmittel 2

HCID 962WaterLösungsmittel2×HCID 64092,2,2-TrifluoroethanolLösungsmittel

Reaktionsbedingungen

Temperatur
90 °C

Versuchsvorschrift

A mixture of 2-({2-chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide (0.2 g, 0.44 mmol), 1-acetyl-6-(methyloxy)-1,2,3,4-tetrahydro-7-quinolinamine (0.10 g mg, 0.43 mmol) was taken in 2,2,2-trifluoroethanol (10 mL) and hydrochloric acid (1.0 mL, 4.0 mmol, 4M in 1,4-dioxane) was added. The mixture was heated at 90° C. in a sealed tube for 24 h. The reaction was cooled; excess saturated aqueous sodium bicarbonate was added, and extracted with dichloromethane. The organic layer was separated, dried over magnesium sulfate, filtered, concentrated, diluted with tetrahydrofuran (10 mL) and treated with excess methyl amine (5.0 mL, 10 mmol, 2M in THF). The reaction was stirred for 16 h, diluted with water, and extracted with ethyl acetate. The organic layer was separated, dried over sodium sulfate, concentrated, and purified by flash silica gel column chromatography (0 to 20% methanol/dichloromethane spiked with aqueous ammonia). “Pure” fractions were isolated, concentrated, dissolved in 1,4-dioxane (7.0 mL), treated with 85% potassium hydroxide (750 mg, 11.4 mmol), water (1.0 mL), and stirred for 24 h at 80° C. The reaction was cooled; the organic layer was separated, dried over sodium sulfate, and purified by flash silica gel column chromatography. Further purification via reverse phase HPLC (5 to 90% acetonitrile/water, 0.05% trifluoroacetic acid) provided 2-[(2-{[1-acetyl-6-(methyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide (0.03 g, 0.06 mmol, 14% over 3 steps). 1H NMR (400 MHz, DMSO-d6) δ ppm 1.81-1.92 (m, 2 H), 2.16 (s, 3 H), 2.64-2.72 (m, 2 H), 2.78 (d, J=4.2 Hz, 3 H), 3.68 (t, J=6.2 Hz, 2 H), 3.87 (s, 3 H), 6.32 (bs, 1 H), 6.84 (m, 1 H), 6.94-7.03 (m, 2 H), 7.40-7.47 (m, 1 H), 7.50 (s, 1 H), 8.17-8.26 (m, 1 H), 8.46 (s, 1H), 8.52-8.59 (m, 1 H), 10.07 (s, 1 H), 11.42 (bs, 1 H); ESIMS (M+H)+=504.

Aufarbeitung

  1. temperatureThe reaction was cooled
  2. extractionextracted with dichloromethane
  3. customThe organic layer was separated
  4. dry with materialdried over magnesium sulfate
  5. filtrationfiltered
  6. concentrationconcentrated
  7. additiondiluted with tetrahydrofuran (10 mL)
  8. extractionextracted with ethyl acetate
  9. customThe organic layer was separated
  10. dry with materialdried over sodium sulfate
  11. concentrationconcentrated
  12. custompurified by flash silica gel column chromatography (0 to 20% methanol/dichloromethane spiked with aqueous ammonia)
  13. custom“Pure” fractions were isolated
  14. concentrationconcentrated
  15. dissolutiondissolved in 1,4-dioxane (7.0 mL)
  16. stirringstirred for 24 h at 80° C
  17. temperatureThe reaction was cooled
  18. customthe organic layer was separated
  19. dry with materialdried over sodium sulfate
  20. custompurified by flash silica gel column chromatography
  21. customFurther purification via reverse phase HPLC (5 to 90% acetonitrile/water, 0.05% trifluoroacetic acid)

Quellen und Nachweise

ORD-Eintrag
ord-e04bdb0659944d3cbce9d931d15a6f1e
Quelldatensatz
uspto-grants-2011_07
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US07981903B2

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