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Trifluoroacetic acid → HCID 59624494, Verbindung

HRID 1943503
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1943503
Cl[C:2]1[CH:3]=[C:4]([N:21]([CH:31]2[CH2:33][CH2:32]2)CC2C=CC(OC)=CC=2)[C:5]2[N:6]([C:8]([C:11]([NH:13][C:14]3[CH:19]=[CH:18][N:17]=[CH:16][C:15]=3[F:20])=[O:12])=[CH:9][N:10]=2)[N:7]=1.[CH2:34]1[CH2:41][CH:40]([NH2:42])[C:38](=[O:39])[NH:37][CH2:36][CH2:35]1.CN1C(=O)CCC1.C(O)(C(F)(F)F)=O>CO.C(Cl)Cl>[CH:31]1([NH:21][C:4]2[C:5]3[N:6]([C:8]([C:11]([NH:13][C:14]4[CH:19]=[CH:18][N:17]=[CH:16][C:15]=4[F:20])=[O:12])=[CH:9][N:10]=3)[N:7]=[C:2]([NH:42][CH:40]3[CH2:41][CH2:34][CH2:35][CH2:36][NH:37][C:38]3=[O:39])[CH:3]=2)[CH2:33][CH2:32]1
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

7

Edukt 4

HCID 6422Trifluoroacetic acidHCID 13387N-methyl-2-pyrrolidoneHCID 1024632H-Azepin-2-one, 3-aminohexahydro-HCID 86649272HCID 86649272, Verbindung

Produkt 1

HCID 59624494HCID 59624494, VerbindungAusbeute 21,3 %

Reagenzien, Katalysatoren, Lösungsmittel 2

HCID 887
Methanol
Lösungsmittel
2×
HCID 6344DichloromethaneLösungsmittel

Versuchsvorschrift

A microwave tube was charged with 6-chloro-8-(cyclopropyl(4-methoxybenzyl)amino)-N-(3-fluoropyridin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide (35 mg, 0.075 mmol), DL-alpha-Amino-epsilon-caprolactam (96 mg, 0.750 mmol), and NMP (1 mL). The reaction mixture was irradiated (300 W) at 100° C. for 40 minutes. The crude reaction product was dissolved in a small amount of MeOH and purified by reversed phase HPLC (YMC ODS-A 5 um 30×250 mm, 10-90% aqueous methanol containing 0.1% TFA, 25 mL/min, 30 min gradient, monitored at 220 nm). The product (retention time=35.053 minutes) was isolated and lyophilized to dryness. The resulting material was dissolved in DCM (2 mL) and treated with TFA (0.5 mL, 6.49 mmol). Reaction was stirred at room temperature for three hours, and then concentrated to dryness. The crude reaction product was dissolved in a small amount of MeOH and purified by reversed phase HPLC(YMC ODS-A 5 um 30×250 mm, 10-90% aqueous methanol containing 0.1% TFA, 25 mL/min, 30 min gradient, monitored at 220 nm). The product (retention time=30.556 minutes) was isolated and lyophilized to dryness to afford 8-(cyclopropylamino)-N-(3-fluoropyridin-4-yl)-6-(2-oxoazepan-3-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide (7 mg, 13.73%). 1H NMR (400 MHz, DMSO) δ ppm 11.24 (1H, s), 8.73 (1H, d, J=2.77 Hz), 8.45 (1H, d, J=5.54 Hz), 8.39 (1H, t), 8.01 (1H, s), 7.84 (1H, t, J=6.04 Hz), 7.66 (1H, s), 6.99 (1H, s), 6.31 (1H, s), 4.54 (1H, d, J=9.57 Hz), 2.98-3.24 (3H, m), 1.80-2.02 (2H, m), 1.67 (1H, d, J=14.10 Hz), 1.37-1.59 (2H, m), 1.20-1.32 (1H, m), 0.73-0.85 (2H, m), 0.54-0.70 (2H, m). HPLC Rt=3.633 min (YMC S5 ODS 4.6×50 mm, 10-90% aqueous methanol containing 0.2% H3PO4, 4 min gradient, monitored at 220 nm). [M+H+]=439.0.

Aufarbeitung

  1. customThe reaction mixture was irradiated (300 W) at 100° C. for 40 minutes
  2. customThe crude reaction product
  3. custompurified by reversed phase HPLC (YMC ODS-A 5 um 30×250 mm, 10-90% aqueous methanol containing 0.1% TFA, 25 mL/min, 30 min gradient, monitored at 220 nm)
  4. customThe product (retention time=35.053 minutes) was isolated
  5. customReaction
  6. concentrationconcentrated to dryness
  7. customThe crude reaction product
  8. custompurified by reversed phase HPLC(YMC ODS-A 5 um 30×250 mm, 10-90% aqueous methanol containing 0.1% TFA, 25 mL/min, 30 min gradient
  9. customThe product (retention time=30.556 minutes) was isolated

Quellen und Nachweise

ORD-Eintrag
ord-9fa3f6e232804e1b9f41301e28b7c525
Quelldatensatz
uspto-grants-2013_03
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08389527B2

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