Ammonium → Taselisib

HRID 2328813Notes

Reaction equation

HRID 2328813 reaction equation
[C:70](=[O:71])([OH:72])[O-:73].[CH3:53][N+:54]([CH3:55])=[C:56]([N:57]([CH3:58])[CH3:59])[O:60][n:61]1[c:62]2[n:63][cH:64][cH:65][cH:66][c:67]2[n:68][n:69]1.[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][c:6]([CH3:34])[n:7][c:8]1-[c:9]1[n:10][c:11]2[n:12]([cH:33]1)[CH2:13][CH2:14][O:15][c:16]1[c:17]-2[cH:18][cH:19][c:20](-[c:22]2[cH:23][n:24][n:25]([C:27]([C:28](=[O:29])[OH:30])([CH3:31])[CH3:32])[cH:26]2)[cH:21]1.[CH:37]([N:40]([CH2:38][CH3:39])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[Cl-:35].[NH4+:36].[Na+:74].[O:75]=[CH:76][N:77]([CH3:78])[CH3:79].[P-:46]([F:47])([F:48])([F:49])([F:50])([F:51])[F:52]>>[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][c:6]([CH3:34])[n:7][c:8]1-[c:9]1[n:10][c:11]2[n:12]([cH:33]1)[CH2:13][CH2:14][O:15][c:16]1[c:17]-2[cH:18][cH:19][c:20](-[c:22]2[cH:23][n:24][n:25]([C:27]([C:28](=[O:29])[NH2:40])([CH3:31])[CH3:32])[cH:26]2)[cH:21]1

Participants

10

Reactant 9

HCID 223AmmoniumHCID 312ChlorideHCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 582043942-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-pyrazol-1-yl)-2-methylpropanoic acid

Product 1

HCID 51001932Taselisib

Sources & evidence

ORD record
ord-c0f4b65e78b746978209ce2e09018ed6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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