Sodium ion → N1-phenyl-2-(4-{4-chloro-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidine-5-yl}phenyl)acetamide

HRID 1129003

Reaction equation

HRID 1129003 reaction equation
[C:51](=[O:52])([O-:53])[O-:54].[CH3:57][O:58][CH2:59][CH2:60][O:61][CH3:62].[Cl:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH2:13][CH2:14][CH:15]([N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[CH2:16][CH2:17]1)[cH:9][c:10]2[I:11].[Na+:55].[Na+:56].[OH2:50].[OH2:63].[c:25]1([NH:31][C:32]([CH2:33][c:34]2[cH:35][cH:36][c:37]([B:40]3[O:41][C:42]([CH3:43])([CH3:44])[C:45]([CH3:46])([CH3:47])[O:48]3)[cH:38][cH:39]2)=[O:49])[cH:26][cH:27][cH:28][cH:29][cH:30]1>>[Cl:1][c:2]1[c:3]2[c:4]([n:5][cH:6][n:7]1)[n:8]([CH:12]1[CH2:13][CH2:14][CH:15]([N:18]3[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]3)[CH2:16][CH2:17]1)[cH:9][c:10]2-[c:37]1[cH:36][cH:35][c:34]([CH2:33][C:32]([NH:31][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)=[O:49])[cH:39][cH:38]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962Water2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 21302900cis-4-chloro-5-iodo-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidineHCID 22736360N1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Product 1

HCID 22736191N1-phenyl-2-(4-{4-chloro-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidine-5-yl}phenyl)acetamide

Sources & evidence

ORD record
ord-b4a8b9cb9d1242eda514e246cf7bfd2c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Linked notes

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