Potassium Cation → 2-({3-[2-(2-aminopyridin-3-yl)-3-(4-{1-[(tert-butoxycarbonyl)amino]cyclobutyl}phenyl)-3H-imidazo[4,5-b]pyridin-5-yl]phenyl}amino)-1,1-dimethyl-2-oxoethyl acetate

HRID 140520Notes

Reaction equation

HRID 140520 reaction equation
[C:36]([CH3:37])(=[O:38])[O:39][C:40]([C:41]([NH:42][c:43]1[cH:44][c:45]([B:49]2[O:50][C:51]([CH3:52])([CH3:53])[C:54]([CH3:55])([CH3:56])[O:57]2)[cH:46][cH:47][cH:48]1)=[O:58])([CH3:59])[CH3:60].[K+:66].[K+:67].[K+:68].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([n:12][c:13]([Cl:16])[cH:14][cH:15]2)[n:17]1-[c:18]1[cH:19][cH:20][c:21]([C:24]2([NH:28][C:29]([O:30][C:31]([CH3:32])([CH3:33])[CH3:34])=[O:35])[CH2:25][CH2:26][CH2:27]2)[cH:22][cH:23]1.[O:69]1[CH2:70][CH2:71][O:72][CH2:73][CH2:74]1.[OH2:75].[P:61]([O-:62])([O-:63])([O-:64])=[O:65]>>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([n:12][c:13](-[c:45]3[cH:44][c:43]([NH:42][C:41]([C:40]([O:39][C:36]([CH3:37])=[O:38])([CH3:59])[CH3:60])=[O:58])[cH:48][cH:47][cH:46]3)[cH:14][cH:15]2)[n:17]1-[c:18]1[cH:19][cH:20][c:21]([C:24]2([NH:28][C:29]([O:30][C:31]([CH3:32])([CH3:33])[CH3:34])=[O:35])[CH2:25][CH2:26][CH2:27]2)[cH:22][cH:23]1

Participants

7

Reactant 6

HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 312751,4-DioxaneHCID 711386561,1-Dimethyl-2-oxo-2-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]amino}ethyl acetateHCID 86675348tert-butyl (1-(4-(2-(2-aminopyridin-3-yl)-5-chloro-3H-imidazo[4,5-b]pyridin-3-yl)phenyl)cyclobutyl)carbamate

Product 1

HCID 711384412-({3-[2-(2-aminopyridin-3-yl)-3-(4-{1-[(tert-butoxycarbonyl)amino]cyclobutyl}phenyl)-3H-imidazo[4,5-b]pyridin-5-yl]phenyl}amino)-1,1-dimethyl-2-oxoethyl acetate

Sources & evidence

ORD record
ord-d8cf51c04cf5439484a13715fa03c986
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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