Acetone → 3-(6-Chloro-1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

HRID 2339337Notes

Reaction equation

HRID 2339337 reaction equation
[C:59](=[O:60])([O-:61])[O-:62].[CH3:68][C:69](=[O:70])[CH3:71].[CH:1]12[CH2:2][N:3]([c:9]3[c:10]4[c:11]([n:12][c:13]([Cl:15])[n:14]3)[n:16]([CH:19]3[CH2:20][CH2:21][N:22]([C:25]([O:26][C:27]([CH3:28])([CH3:29])[CH3:30])=[O:31])[CH2:23][CH2:24]3)[n:17][cH:18]4)[CH2:4][CH:5]([CH2:6][CH2:7]1)[O:8]2.[Cl:46][C:47]([Cl:48])([Cl:49])[S:50]([O:51][CH2:52][C:53]([F:54])([F:55])[F:56])(=[O:57])=[O:58].[Cl:65][CH2:66][Cl:67].[K+:63].[K+:64].[O-:39][C:40]([C:41]([F:42])([F:43])[F:44])=[O:45].[OH:32][C:33](=[O:34])[C:35]([F:36])([F:37])[F:38]>>[CH:1]12[CH2:2][N:3]([c:9]3[c:10]4[c:11]([n:12][c:13]([Cl:15])[n:14]3)[n:16]([CH:19]3[CH2:20][CH2:21][N:22]([CH2:25][C:35]([F:36])([F:37])[F:38])[CH2:23][CH2:24]3)[n:17][cH:18]4)[CH2:4][CH:5]([CH2:6][CH2:7]1)[O:8]2

Participants

9

Reactant 8

HCID 180AcetoneHCID 813Potassium Cation2×HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 19660Carbonate IonHCID 84468TrifluoroacetateHCID 900272,2,2-Trifluoroethyl trichloromethanesulphonateHCID 86629367tert-butyl 4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

Product 1

HCID 866293683-(6-Chloro-1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

Sources & evidence

ORD record
ord-4093383e20284913905e7e0b0ca85b83
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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