Water → 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-isopropylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate

HRID 1574428Notes

Reaction equation

HRID 1574428 reaction equation
[C:26]([CH3:27])(=[O:28])[O:29][CH2:30][c:31]1[c:32](-[n:46]2[c:47](=[O:61])[c:48]3[c:49]([F:60])[cH:50][c:51]([C:56]([CH3:57])([CH3:58])[CH3:59])[cH:52][c:53]3[cH:54][n:55]2)[cH:33][cH:34][cH:35][c:36]1[B:37]1[O:38][C:39]([CH3:40])([CH3:41])[C:42]([CH3:43])([CH3:44])[O:45]1.[Cl:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([N:17]3[CH2:18][CH2:19][N:20]([CH:23]([CH3:24])[CH3:25])[CH2:21][CH2:22]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1.[O:107]=[C:108]([CH:109]=[CH:110][c:111]1[cH:112][cH:113][cH:114][cH:115][cH:116]1)[CH:117]=[CH:118][c:119]1[cH:120][cH:121][cH:122][cH:123][cH:124]1.[O:62]1[CH2:63][CH2:64][O:65][CH2:66][CH2:67]1.[O:71]=[C:72]([CH:73]=[CH:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1)[CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1.[O:89]=[C:90]([CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1)[CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1.[OH2:68].[Pd:69].[Pd:70]>>[c:2]1(-[c:36]2[c:31]([CH2:30][O:29][C:26]([CH3:27])=[O:28])[c:32](-[n:46]3[c:47](=[O:61])[c:48]4[c:49]([F:60])[cH:50][c:51]([C:56]([CH3:57])([CH3:58])[CH3:59])[cH:52][c:53]4[cH:54][n:55]3)[cH:33][cH:34][cH:35]2)[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([N:17]3[CH2:18][CH2:19][N:20]([CH:23]([CH3:24])[CH3:25])[CH2:21][CH2:22]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1

Participants

7

Reactant 6

HCID 962WaterHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 594737692-(6-(tert-Butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl acetateHCID 667422216-chloro-4-(5-(4-isopropylpiperazin-1-yl)pyridin-2-ylamino)-2-methylpyridazin-3(2H)-one

Product 1

HCID 667431912-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-isopropylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate

Sources & evidence

ORD record
ord-8bfab6c4f1aa4173a0d285c50dfe1512
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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