CAS No. : 955365-80-7 Catalog No.: {[proInfo.prAm]}

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Product Details

CAS No. :955365-80-7MDL No. :MFCD17215200
Formula :C27H32N8O2InChI Key :BKWJAKQVGHWELA-UHFFFAOYSA-N
M.W :500.60Pubchem ID :24856436
Boiling Point :-
Synonyms :

Computed Properties

TPSA : 101 H-Bond Acceptor Count : 9
XLogP3 : 3.1 H-Bond Donor Count : 2
SP3 : 0.33 Rotatable Bond Count : 7

Safety

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302;H315;H319;H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis

Synthesis Path-Downstream   1~6

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YieldReaction ConditionsOperation in experiment
1.2 g
Stage #1: With 3-chloro-benzenecarboperoxoic acid In toluene for 0.33 h;
Stage #2: With N-ethyl-N,N-diisopropylamine In toluene
817 mg of m-chloroperbenzoic acid (> 65percent) was added to toluene (20 mL) solution of 1.10 g of the above produce, and stirred for 20 minutes. 1.61 mL of N,N- diisopropylethylamine and 706 mg of 4-(4-methylpiperazin-l-yl)aniline were added to the reaction liquid, and stirred overnight. Aqueous saturated sodium hydrogencarbonate solution was added to the reaction liquid, extracted with ethyl acetate, washed with saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away, and the residue was purified through basic silica gel column chromatography (hexane/ethyl acetate = 1/1 to 0/1, ethyl acetate/ethanol = 98/2). After concentrated, this was recrystallized from ethyl acetate to obtain 1.20 g of the entitled compound as a yellow solid. iH-NMR (400 MHz, CDCI3) δ: 8.83 (IH, s), 7.86 (IH, dd, J=8.0, 7.8 Hz), 7.75 (IH, d, J=7.3 Hz), 7.49 (IH, brs), 7.48 (2H, d, J=9.0 Hz), 7.34 (IH, d, J=7.4 Hz), 6.93 (2H, d, J=9.0 Hz), 5.70 (IH, ddt, J=17.2, 10.0, 6.5 Hz), 5.04 (IH, d, J=10.0 Hz), 4.94 (IH, d, J=17.2 Hz), 4.74 (2H, d, J=6.5 Hz), 3.26 (4H, t, J=4.8 Hz), 2.73 (4H, brs), 2.44 (3H, s), 1.59 (6H, s). ESI-MS Found: m/z[M+H]+ 501
1.2 g
Stage #1: With 3-chloro-benzenecarboperoxoic acid In toluene for 0.33 h;
Stage #2: With N-ethyl-N,N-diisopropylamine In toluene
Step 3) Production of 2-allyl-l-[6-(l -hydroxy- l-methylethyl)pyridin-2-yl]-6- {[4-(4- methylpiperazin- 1 -yl)phenyl] amino} - 1 ,2-dihydro-3H-pyrazolo[3 ,4-d]pyrimidin- 3 -one: 817 mg of m-chloroperbenzoic acid (> 65percent) was added to toluene (20 mL) solution of 1.10 g of the above produce, and stirred fro 20 minutes. 1.61 mL of N,N- diisopropylethylamine and 706 mg of 4-(4-methylpiperazin-l-yl)aniline were added to the reaction liquid, and stirred overnight. Aqueous saturated sodium hydrogencarbonate solution was added to the reaction liquid, extracted with ethyl acetate, washed with saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away, and the residue was purified through basic silica gel column chromatography (hexane/ethyl acetate = 1/1 to 0/1, ethyl acetate/ethanol = 98/2). After concentrated, this was recrystallized from ethyl acetate to obtain 1.20 g of the entitled compound as a yellow solid. iH-NMR (400 MHz, CDCI3) δ: 8.83 (IH, s), 7.86 (IH, dd, J=8.0, 7.8 Hz), 7.75 (IH, d, J=7.3 Hz), 7.49 (IH, brs), 7.48 (2H, d, J=9.0 Hz), 7.34 (IH, d, J=7.4 Hz), 6.93 (2H, d, J=9.0 Hz), 5.70 (IH, ddt, J=17.2, 10.0, 6.5 Hz), 5.04 (IH, d, J=10.0 Hz), 4.94 (IH, d, J=17.2 Hz), 4.74 (2H, d, J=6.5 Hz), 3.26 (4H, t, J=4.8 Hz), 2.73 (4H, brs), 2.44 (3H, s), 1.59 (6H, s). ESI-MS Found: m/z[M+H]+ 501.
Reference: [1] ChemMedChem, 2018, vol. 13, # 16, p. 1681 - 1694
[2] Patent: WO2008/133866, 2008, A1. Location in patent: Page/Page column 29-30
[3] Patent: WO2008/133866, 2008, A1. Location in patent: Page/Page column 30-31
[4] Patent: WO2008/133866, 2008, A1. Location in patent: Page/Page column 32
[5] Patent: WO2008/133866, 2008, A1. Location in patent: Page/Page column 31
[6] Patent: WO2013/39854, 2013, A1. Location in patent: Page/Page column 28
[7] Patent: WO2014/62454, 2014, A1. Location in patent: Page/Page column 32
[8] Patent: US2016/8361, 2016, A1. Location in patent: Paragraph 0164
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Reference: [1] Patent: US2007/254892, 2007, A1. Location in patent: Page/Page column 51
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  • [ 26218-75-7 ]
  • [ 955365-80-7 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 16, p. 1681 - 1694
[2] Patent: US2016/8361, 2016, A1

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