Hydrochloric Acid → 4-(4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline

HRID 306385Notes

Reaction equation

HRID 306385 reaction equation
[CH:32]12[O:33][CH:34]([CH2:35][CH2:36]1)[CH2:37][N:38]([c:39]1[n:40][c:41](-[c:42]3[cH:43][cH:44][c:45]([NH2:46])[cH:47][cH:48]3)[n:49][c:50]3[n:51]([CH2:52][C:53]([F:54])([F:55])[F:56])[n:57][cH:58][c:59]13)[CH2:60]2.[CH:62]12[O:63][CH:64]([CH2:65][CH2:66]1)[CH2:67][NH:68][CH2:69]2.[ClH:61].[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][CH:28]([CH2:29]3)[CH2:30][CH2:31]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][CH:28]([CH2:29]3)[CH2:30][CH2:31]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 66589122HCID 66589122, compound

Product 1

HCID 665890864-(4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline

Sources & evidence

ORD record
ord-53215af765f1431dac75b976ae7430d4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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