Bicarbonate Ion → 3-{2-[5-Chloro-2-(5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-5-morpholin-4-yl-phenoxy}-propionitrile

HRID 146929Notes

Reaction equation

HRID 146929 reaction equation
[C:42]12([CH2:43][S:44]([OH:45])(=[O:46])=[O:47])[C:48]([CH3:49])([CH3:50])[CH:51]([CH2:52][CH2:53]1)[CH2:54][C:55]2=[O:56].[C:57](=[O:58])([OH:59])[O-:60].[CH:62]([OH:63])([CH3:64])[CH3:65].[Cl:1][c:2]1[n:3][cH:4][c:5]([Cl:26])[c:6]([NH:8][c:9]2[c:10]([O:11][CH2:12][CH2:13][C:14]#[N:15])[cH:16][c:17]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:18][cH:19]2)[n:7]1.[NH2:27][c:28]1[cH:29][cH:30][c:31]2[c:32]([cH:41]1)[NH:33][C:34](=[O:40])[CH2:35][CH2:36][C:37]2([CH3:38])[CH3:39].[Na+:61].[OH2:66]>>[c:2]1([NH:27][c:28]2[cH:29][cH:30][c:31]3[c:32]([cH:41]2)[NH:33][C:34](=[O:40])[CH2:35][CH2:36][C:37]3([CH3:38])[CH3:39])[n:3][cH:4][c:5]([Cl:26])[c:6]([NH:8][c:9]2[c:10]([O:11][CH2:12][CH2:13][C:14]#[N:15])[cH:16][c:17]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:18][cH:19]2)[n:7]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 574160628-Amino-5,5-dimethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-oneHCID 866340643-[2-(2,5-Dichloro-pyrimidin-4-ylamino)-5-morpholin-4-yl-phenoxy]-propionitrile

Product 1

HCID 668306863-{2-[5-Chloro-2-(5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-5-morpholin-4-yl-phenoxy}-propionitrile

Sources & evidence

ORD record
ord-21b6b52b095f4dfab67660c6186991f6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

Loading…