Bicarbonate Ion → [6-(3-Amino-prop-1-ynyl)-quinazolin-4-yl]-[3-chloro-4-(3-fluoro-benzyloxy)-phenyl]-amine

HRID 693669Notes

Reaction equation

HRID 693669 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][CH2:8][C:9]#[C:10][c:11]1[cH:12][c:13]2[c:14]([NH:21][c:22]3[cH:23][c:24]([Cl:37])[c:25]([O:28][CH2:29][c:30]4[cH:31][c:32]([F:36])[cH:33][cH:34][cH:35]4)[cH:26][cH:27]3)[n:15][cH:16][n:17][c:18]2[cH:19][cH:20]1)([CH3:5])([CH3:6])[CH3:38].[C:49](=[O:50])([OH:51])[O-:52].[Cl:46][CH2:47][Cl:48].[Na+:53].[OH:39][C:40]([C:41]([F:42])([F:43])[F:44])=[O:45]>>[NH2:7][CH2:8][C:9]#[C:10][c:11]1[cH:12][c:13]2[c:14]([NH:21][c:22]3[cH:23][c:24]([Cl:37])[c:25]([O:28][CH2:29][c:30]4[cH:31][c:32]([F:36])[cH:33][cH:34][cH:35]4)[cH:26][cH:27]3)[n:15][cH:16][n:17][c:18]2[cH:19][cH:20]1

Participants

6

Reactant 5

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 66623753(3-{4-[3-Chloro-4-(3-fluoro-benzyloxy)-phenylamino]-quinazolin-6-yl}-prop-2-ynyl)-carbamic acid tert-butyl ester

Product 1

HCID 66623780[6-(3-Amino-prop-1-ynyl)-quinazolin-4-yl]-[3-chloro-4-(3-fluoro-benzyloxy)-phenyl]-amine

Sources & evidence

ORD record
ord-eba61d5b250b4cb4827277762c15ae5a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

Loading…