Ethanol → 1-(1,4-dioxaspiro[4.5]dec-8-yl)-6-(1H-indol-5-yl)-4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1H-pyrazolo[3,4-d]pyrimidine

HRID 697452Notes

Reaction equation

HRID 697452 reaction equation
[C:47](=[O:48])([O-:49])[O-:50].[CH3:29][C:30]1([CH3:31])[C:32]([CH3:33])([CH3:34])[O:35][B:36]([c:37]2[cH:38][c:39]3[cH:40][cH:41][nH:42][c:43]3[cH:44][cH:45]2)[O:46]1.[CH3:60][C:61]#[N:62].[CH3:64][CH2:65][OH:66].[CH3:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1.[Cl:1][c:2]1[n:3][c:4]([N:21]2[CH2:22][CH:23]3[CH2:24][CH2:25][CH:26]([CH2:27]2)[O:28]3)[c:5]2[c:6]([n:7]1)[n:8]([CH:11]1[CH2:12][CH2:13][C:14]3([O:15][CH2:16][CH2:17][O:18]3)[CH2:19][CH2:20]1)[n:9][cH:10]2.[F:53][C:54]([F:55])([F:56])[C:57]([OH:58])=[O:59].[Na+:51].[Na+:52].[OH2:63]>>[c:2]1(-[c:37]2[cH:38][c:39]3[cH:40][cH:41][nH:42][c:43]3[cH:44][cH:45]2)[n:3][c:4]([N:21]2[CH2:22][CH:23]3[CH2:24][CH2:25][CH:26]([CH2:27]2)[O:28]3)[c:5]2[c:6]([n:7]1)[n:8]([CH:11]1[CH2:12][CH2:13][C:14]3([O:15][CH2:16][CH2:17][O:18]3)[CH2:19][CH2:20]1)[n:9][cH:10]2

Participants

10

Reactant 9

HCID 702EthanolHCID 923Sodium ion2×HCID 962WaterHCID 1140TolueneHCID 6342AcetonitrileHCID 6422Trifluoroacetic acidHCID 19660Carbonate IonHCID 27347725-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indoleHCID 601675223-(6-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

Product 1

HCID 574246471-(1,4-dioxaspiro[4.5]dec-8-yl)-6-(1H-indol-5-yl)-4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1H-pyrazolo[3,4-d]pyrimidine

Sources & evidence

ORD record
ord-af13b2c82c3445e3910765086836a53a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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