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

HRID 151273Notes

Reaction equation

HRID 151273 reaction equation
[C:58](=[O:59])([O-:60])[OH:61].[CH3:34][CH2:35][N:36]([CH2:37][CH3:38])[CH2:39][CH3:40].[CH3:41][S:42](=[O:43])(=[O:44])[CH2:45][CH2:46][O:47][C:48](=[O:49])[O:50][N:51]1[C:52](=[O:53])[CH2:54][CH2:55][C:56]1=[O:57].[Cl:63][CH2:64][Cl:65].[ClH:1].[ClH:2].[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:33])[c:19]([O:22][c:23]4[cH:24][c:25]([C:29]([F:30])([F:31])[F:32])[cH:26][cH:27][cH:28]4)[cH:20][cH:21]3)[c:14]12.[Na+:62]>>[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:33])[c:19]([O:22][c:23]4[cH:24][c:25]([C:29]([F:30])([F:31])[F:32])[cH:26][cH:27][cH:28]4)[cH:20][cH:21]3)[c:14]12)[C:48]([O:47][CH2:46][CH2:45][S:42]([CH3:41])(=[O:43])=[O:44])=[O:49]

Participants

8

Reactant 7

HCID 313Hydrochloric Acid2×HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 8471TriethylamineHCID 3885501-(((2-(Methylsulfonyl)ethoxy)carbonyl)oxy)-2,5-pyrrolidinedioneHCID 568513572-[4-[3-Chloro-4-(3-trifluoromethylphenoxy)phenylamino]-5H-pyrrolo[3,2-d]pyrimidine-5-yl]ethylamine

Product 1

HCID 575971632-(methylsulfonyl)ethyl {2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}carbamate

Sources & evidence

ORD record
ord-4f0665cb6fff4c2c8e2779abc76cf5cd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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