Acetate → 5-(3-(Cyclopropylamino)-6-methylbenzo[d]isoxazol-7-yl)-1-(2,6-difluorophenyl)-7-methyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one

HRID 2335830Notes

Reaction equation

HRID 2335830 reaction equation
[Br:58][c:59]1[cH:60][c:61]2[c:62]([n:63]([CH3:66])[c:64]1=[O:65])[n:67](-[c:70]1[c:71]([F:77])[cH:72][cH:73][cH:74][c:75]1[F:76])[n:68][cH:69]2.[C:92]([O-:93])(=[O:94])[CH3:95].[C:97]([O-:98])(=[O:99])[CH3:100].[CH3:101][CH2:102][O:103][C:104]([CH3:105])=[O:106].[CH3:16][CH2:17][N:18]([CH2:19][CH3:20])[CH2:21][CH3:22].[CH3:23][C:24]1([CH3:25])[C:26]([CH3:27])([CH3:28])[O:29][BH:30][O:31]1.[CH:1]1([NH:4][c:5]2[n:6][o:7][c:8]3[c:9]2[cH:10][cH:11][c:12]([CH3:15])[c:13]3[I:14])[CH2:2][CH2:3]1.[CH:32]1([P:33]([CH:34]2[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39]2)[c:40]2[cH:41][cH:42][cH:43][cH:44][c:45]2-[c:46]2[cH:47][cH:48][cH:49][cH:50][c:51]2[CH3:52])[CH2:53][CH2:54][CH2:55][CH2:56][CH2:57]1.[Na+:78].[Na+:79].[Na+:85].[O-:80][C:81](=[O:82])[O-:83].[O:86]1[CH2:87][CH2:88][O:89][CH2:90][CH2:91]1.[OH-:84].[Pd+2:96]>>[CH:1]1([NH:4][c:5]2[n:6][o:7][c:8]3[c:9]2[cH:10][cH:11][c:12]([CH3:15])[c:13]3-[c:59]2[cH:60][c:61]3[c:62]([n:63]([CH3:66])[c:64]2=[O:65])[n:67](-[c:70]2[c:71]([F:77])[cH:72][cH:73][cH:74][c:75]2[F:76])[n:68][cH:69]3)[CH2:2][CH2:3]1

Participants

13

Reactant 12

HCID 175Acetate2×HCID 923Sodium ion3×HCID 961HydroxideHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27347684,4,5,5-Tetramethyl[1,3,2]dioxaborolaneHCID 27349382-(Dicyclohexylphosphino)-2'-methylbiphenylHCID 46197691HCID 46197691, compoundHCID 58702151N-cyclopropyl-7-iodo-6-methylbenzo[d]isoxazol-3-amine

Product 1

HCID 250526715-(3-(Cyclopropylamino)-6-methylbenzo[d]isoxazol-7-yl)-1-(2,6-difluorophenyl)-7-methyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one

Sources & evidence

ORD record
ord-0f23911079ed44299718a35c586f35ce
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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