Hydrochloric Acid → 4-(4-(3,7-Dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline

HRID 164213Notes

Reaction equation

HRID 164213 reaction equation
[CH:33]12[O:34][CH:35]([CH2:36][CH2:37]1)[CH2:38][N:39]([c:40]1[n:41][c:42](-[c:43]3[cH:44][cH:45][c:46]([NH2:47])[cH:48][cH:49]3)[n:50][c:51]3[n:52]([CH2:53][C:54]([F:55])([F:56])[F:57])[n:58][cH:59][c:60]13)[CH2:61]2.[CH:63]12[O:64][CH:65]([CH2:66][CH2:67]1)[CH2:68][NH:69][CH2:70]2.[ClH:62].[N+:1]([O-:2])(=[O:3])[c:4]1[cH:5][cH:6][c:7](-[c:10]2[n:11][c:12]([N:24]3[CH:25]4[CH2:26][O:27][CH2:28][CH:29]3[CH2:30][O:31][CH2:32]4)[c:13]3[c:14]([n:15]2)[n:16]([CH2:19][C:20]([F:21])([F:22])[F:23])[n:17][cH:18]3)[cH:8][cH:9]1>>[NH2:1][c:4]1[cH:5][cH:6][c:7](-[c:10]2[n:11][c:12]([N:24]3[CH:25]4[CH2:26][O:27][CH2:28][CH:29]3[CH2:30][O:31][CH2:32]4)[c:13]3[c:14]([n:15]2)[n:16]([CH2:19][C:20]([F:21])([F:22])[F:23])[n:17][cH:18]3)[cH:8][cH:9]1

Participants

5

Reactant 4

HCID 313Hydrochloric AcidHCID 120692318-Oxa-3-azabicyclo[3.2.1]octaneHCID 574246364-[4-(8-oxa-3-aza-bicyclo[3.2.1]oct-3-yl)-1-(2,2,2-trifluoro-ethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenylamineHCID 665890049-(6-(4-nitrophenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,7-dioxa-9-azabicyclo[3.3.1]nonane

Product 1

HCID 665889444-(4-(3,7-Dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline

Sources & evidence

ORD record
ord-e156ab2389c342a59f2e249d3b3885f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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