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CAS No. : | 1589527-65-0 | MDL No. : | MFCD29477497 |
Formula : | C28H25F3N6O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NOHQEAFAESMMDX-UHFFFAOYSA-N |
M.W : | 518.53 | Pubchem ID : | 73425700 |
Synonyms : |
IRE1 Inhibitor IV;IRE1α Kinase Inhibiting RNase Attenuator 6
|
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53 mg | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In water; N,N-dimethyl-formamide at 85℃; | 1 -(4-(8-amino-3 -tert-butylimidazo[ 1 ,5-a]pyrazin- 1 -yl)naphthalen- 1 -yl)-3 -(3- (trifluoromethyl)phenyl)urea (KIRA6). A mixture of l-iodo-3-tertbutylimidazo[l,5-a]pyrazin-8- amine (60.0 mg, 0.120 mmol), 3 (66 mg, 0.15 mmol), tetrakis(triphenylphosphine)palladium (5 mg, 4 μηιο) and sodium carbonate (928 mg, 0.27 mmol) was dissolved in a 3: 1 mixture of DME/water (0.5 mL). The mixture was heated overnight at 85 °C. The crude mixture was cooled to room temperature, diluted in a mixture of acetonitrile/water and purified by reverse phase chromatography (HPLC) to obtain 53 mg of KIRA6. TLC (CH2C12:MeOH, 95:5 v/v): Rf = 0.4; 1H NMR (300 MHz, MeOD): δ 8.26 (m, 1H), 8.08-7.99 (m, 2H), 7.90-7.86 (m, 1H), 7.83-7.79 (m, 1H), 7.69- 7.52 (m, 5H), 7.35 (d, J = 7.4 Hz, 1H), 6.98 (m, 1H), 1.65 (s, 9H); 13C NMR (126 MHz, MeOD): δ 154.8, 140.2, 135.7, 133.0, 132.4, 131.7, 131.6, 131.0, 130.7, 129.4, 128.8, 128.6, 128.5, 127.0, 126.6, 125.9, 125.4, 123.2, 121.9, 120.1, 118.7, 115.0, 114.4, 110.1, 33.6, 27.3; ESI-MS (m/z): [M]+ calcd. for C28H25F3N60 (M+H+): 519.2; found 519.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrahydrofuran / 20 °C 2: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / N,N-dimethyl-formamide; water / 85 °C |