StartseiteMCPWorkbenchSkills
StartseiteWorkbenchBenachrichtigungenMein Bereich
llms.txt · MCP-AnleitungDatenschutz · Nutzungsbedingungen · Supportv1.8.0
  1. Startseite
  2. /Reaktion

Diisopropylethylamine → 5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile

HRID 1505666
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1505666
[Si](O[C@H](CO[Si](C(C)(C)C)(C)C)C[N:11]1[C:19]2[C:14](=[CH:15][C:16]([CH2:20]Br)=[CH:17][CH:18]=2)[CH:13]=[C:12]1[C:22]#[N:23])(C(C)(C)C)(C)C.[NH:33]1[CH2:38][CH2:37][CH:36]([NH:39][C:40]2[C:41]3[CH:48]=[C:47]([CH2:49][C:50]([F:53])([F:52])[F:51])[S:46][C:42]=3[N:43]=[CH:44][N:45]=2)[CH2:35][CH2:34]1.CCN(C(C)C)C(C)C>C(Cl)Cl>[F:52][C:50]([F:51])([F:53])[CH2:49][C:47]1[S:46][C:42]2[N:43]=[CH:44][N:45]=[C:40]([NH:39][CH:36]3[CH2:35][CH2:34][N:33]([CH2:20][C:16]4[CH:15]=[C:14]5[C:19](=[CH:18][CH:17]=4)[NH:11][C:12]([C:22]#[N:23])=[CH:13]5)[CH2:38][CH2:37]3)[C:41]=2[CH:48]=1
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

5

Edukt 3

HCID 81531DiisopropylethylamineHCID 90404461(S)-1-(2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-5-(bromomethyl)-1H-indole-2-carbonitrileHCID 90404759N-(piperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

Produkt 1

HCID 862970775-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrileAusbeute 33,8 %

Reagenzien, Katalysatoren, Lösungsmittel

1
HCID 6344DichloromethaneLösungsmittel

Versuchsvorschrift

58 mg of (S)-1-(2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-5-(bromomethyl)-1H-indole-2-carbonitrile (0.1 mmol) and 31 mg of N-(piperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (0.12 mmol) were dissolved in 0.2 mL of DCM. 26 mg of DIPEA (0.2 mmol) was added to that solution and reaction mixture was stirred for 18 hs. Then reaction mixture was directly loaded on silica gel column and the product was eluted with DCM-MeOH 30:1. After evaporation of solvent TBDMS-protected intermediate was dissolved in 0.2 mL of MeOH and 0.02 mL of 12M HCl was added. The homogenous reaction mixture was stirred overnight and then all volatiles were removed in vacuo. The residue was quenched ammonia and extracted with ethyl acetate. Combined organic fractions were dried over MgSO4 and concentrated. The residue was purified on silica gel column using DCM-MeOH 20:1 to afford 15.9 mg of 5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile (Compound 188). Its monohydrochloride salt was obtained by adding 1 equivalent of 1N HCl solution in diethyl ether to a solution of compound in ethanol. Monohydrochloride salt exists as a mixture of rotomers in approximate ratio 10:1, NMR is described for the major one: 1H NMR (600 MHz, MeOD-d4): 8.63 (s, 1H), 7.95 (s, 1H), 7.78 (s, 1H), 7.77 (d, 1H, J=8.6 Hz), 7.63 (d, 1H, J=8.6 Hz), 7.37 (s, 1H), 4.57 (m, 1H), 4.56 (m, 1H), 4.50 (s, 2H) 4.37 (m, 1H), 4.04 (m, 1H), 3.99 (q, 2H, J=10.3 Hz), 3.65 (m, 2H), 3.60 (d, 2H, J=5.5 Hz), 3.29 (m, 2H), 2.37 (m, 2H), 2.12 (m, 2H). 13C NMR (150 MHz, MeOD-d4): δC 157.45, 150.99, 139.90, 132.27, 129.16127.89, 127.37, 127.00, 125.54, 123.11, 122.50, 118.58, 114.32, 114.25, 113.35, 113.31, 72.35, 64.85, 61.99, 52.44, 49.82, 48.12, 35.32 (q, J=33 Hz), 29.64. ESI MS [MH+]: 545.1941.

Aufarbeitung

  1. customThen reaction mixture
  2. washthe product was eluted with DCM-MeOH 30:1
  3. customAfter evaporation of solvent TBDMS-
  4. dissolutionwas dissolved in 0.2 mL of MeOH
  5. addition0.02 mL of 12M HCl was added
  6. stirringThe homogenous reaction mixture was stirred overnight
  7. customall volatiles were removed in vacuo
  8. customThe residue was quenched ammonia
  9. extractionextracted with ethyl acetate
  10. dry with materialCombined organic fractions were dried over MgSO4
  11. concentrationconcentrated
  12. customThe residue was purified on silica gel column

Quellen und Nachweise

ORD-Eintrag
ord-676334846262439997c2d30173043273
Quelldatensatz
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09216993B2

Notizen zur Reaktion

Wird geladen…

Auf dieser SeiteKomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion