Hydrochloric Acid → N-{2-[4-({3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-2-(methylsulfonyl)acetamide

HRID 158566Notes

Reaction equation

HRID 158566 reaction equation
[CH2:44]([N:45]=[C:46]=[N:47][CH2:48][CH2:49][CH2:50][N:51]([CH3:52])[CH3:53])[CH3:54].[CH3:35][S:36](=[O:37])(=[O:38])[CH2:39][C:40](=[O:41])[OH:42].[CH3:67][N:68]([CH3:69])[CH:70]=[O:71].[CH3:72][CH2:73][N:74]([CH2:75][CH3:76])[CH2:77][CH3:78].[ClH:1].[ClH:2].[ClH:43].[NH2:3][CH2:4][CH2:5][n:6]1[cH:7][cH:8][c:9]2[n:10][cH:11][n:12][c:13]([NH:15][c:16]3[cH:17][c:18]([Cl:34])[c:19]([O:22][c:23]4[cH:24][c:25]([O:29][C:30]([F:31])([F:32])[F:33])[cH:26][cH:27][cH:28]4)[cH:20][cH:21]3)[c:14]12.[OH2:55].[OH2:66].[OH:56][n:57]1[c:58]2[cH:59][cH:60][cH:61][cH:62][c:63]2[n:64][n:65]1>>[NH:3]([CH2:4][CH2:5][n:6]1[cH:7][cH:8][c:9]2[n:10][cH:11][n:12][c:13]([NH:15][c:16]3[cH:17][c:18]([Cl:34])[c:19]([O:22][c:23]4[cH:24][c:25]([O:29][C:30]([F:31])([F:32])[F:33])[cH:26][cH:27][cH:28]4)[cH:20][cH:21]3)[c:14]12)[C:40]([CH2:39][S:36]([CH3:35])(=[O:37])=[O:38])=[O:41]

Participants

9

Reactant 8

HCID 313Hydrochloric Acid3×HCID 962Water2×HCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 37328412-Methanesulfonylacetic acidHCID 693292445-(2-aminoethyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine

Product 1

HCID 57597390N-{2-[4-({3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-2-(methylsulfonyl)acetamide

Sources & evidence

ORD record
ord-53a023b70dce42ba92860fc895212e4e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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