Potassium Cation → Acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{1-methyl-5-[5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridazin-3-yl}-benzyl ester

HRID 666642Notes

Reaction equation

HRID 666642 reaction equation
[C:25]([CH3:26])(=[O:27])[O:28][CH2:29][c:30]1[c:31](-[n:45]2[c:46](=[O:60])[c:47]3[c:48]([F:59])[cH:49][c:50]([C:55]([CH3:56])([CH3:57])[CH3:58])[cH:51][c:52]3[cH:53][n:54]2)[cH:32][cH:33][cH:34][c:35]1[B:36]1[O:37][C:38]([CH3:39])([CH3:40])[C:41]([CH3:42])([CH3:43])[O:44]1.[Cl:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([CH2:17][N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1.[K+:66].[K+:67].[K+:68].[P:61]([O-:62])([O-:63])([O-:64])=[O:65]>>[c:2]1(-[c:35]2[c:30]([CH2:29][O:28][C:25]([CH3:26])=[O:27])[c:31](-[n:45]3[c:46](=[O:60])[c:47]4[c:48]([F:59])[cH:49][c:50]([C:55]([CH3:56])([CH3:57])[CH3:58])[cH:51][c:52]4[cH:53][n:54]3)[cH:32][cH:33][cH:34]2)[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([CH2:17][N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1

Participants

5

Reactant 4

HCID 813Potassium Cation3×HCID 1061PhosphateHCID 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 667423596-Chloro-2-methyl-4-(5-((4-methylpiperazin-1-yl)methyl)pyridin-2-ylamino)pyridazin-3(2H)-one

Product 1

HCID 66743194Acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{1-methyl-5-[5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridazin-3-yl}-benzyl ester

Sources & evidence

ORD record
ord-6946a54902b4440491451de1d2a9e448
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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