Potassium Cation → 6-tert-Butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one

HRID 1559268Notes

Reaction equation

HRID 1559268 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][n:9][n:10](-[c:17]3[c:18]([CH2:24][OH:25])[c:19]([Cl:23])[cH:20][cH:21][cH:22]3)[c:11](=[O:16])[c:12]2[c:13]([F:15])[cH:14]1.[CH3:26][n:27]1[c:28](=[O:56])[c:29]([NH:42][c:43]2[n:44][cH:45][c:46]([N:49]3[CH2:50][CH2:51][N:52]([CH3:55])[CH2:53][CH2:54]3)[cH:47][cH:48]2)[cH:30][c:31]([B:33]2[O:34][C:35]([CH3:36])([CH3:37])[C:38]([CH3:39])([CH3:40])[O:41]2)[cH:32]1.[CH:63]([OH:64])([CH3:65])[CH3:66].[K+:57].[K+:58].[O-:59][C:60]([O-:61])=[O:62]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][n:9][n:10](-[c:17]3[c:18]([CH2:24][OH:25])[c:19](-[c:31]4[cH:30][c:29]([NH:42][c:43]5[n:44][cH:45][c:46]([N:49]6[CH2:50][CH2:51][N:52]([CH3:55])[CH2:53][CH2:54]6)[cH:47][cH:48]5)[c:28](=[O:56])[n:27]([CH3:26])[cH:32]4)[cH:20][cH:21][cH:22]3)[c:11](=[O:16])[c:12]2[c:13]([F:15])[cH:14]1

Participants

6

Reactant 5

HCID 813Potassium Cation2×HCID 3776IsopropanolHCID 19660Carbonate IonHCID 580437641-methyl-3-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-oneHCID 594737806-(tert-butyl)-2-(3-chloro-2-(hydroxymethyl)phenyl)-8-fluorophthalazin-1(2H)-one

Product 1

HCID 469082206-tert-Butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one

Sources & evidence

ORD record
ord-1a012deb25fc4158a082e3b55bb0b1e3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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