HRID101208

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID16037965

3-Fluoro-4-[(1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]aniline

C13H10FN3O

结构：Nc1nc(Cl)cc(C2CCCN(C(=O)OCc3ccccc3)C2)n1

HCID58733388

未命名化合物

PRODUCTS

生成物

结构：Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCCN(C(=O)OCc3ccccc3)C2)n1

HCID58733285

Phenylmethyl 3-[2-amino-6-[[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]amino]-4-pyrimidinyl]-1-piperidinecarboxylate

C30H28FN7O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b9fe1c261bb24f5ab9ca53f647e3d6f6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:44](=[O:45])([OH:46])[O-:47].[CH3:50][CH2:51][OH:52].[ClH:43].[F:25][c:26]1[cH:27][c:28]([NH2:29])[cH:30][cH:31][c:32]1[O:33][c:34]1[c:35]2[c:36]([n:37][cH:38][cH:39]1)[nH:40][cH:41][cH:42]2.[NH2:1][c:2]1[n:3][c:4]([Cl:24])[cH:5][c:6]([CH:8]2[CH2:9][N:10]([C:14](=[O:15])[O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[CH2:11][CH2:12][CH2:13]2)[n:7]1.[Na+:48].[OH2:49]>>[NH2:1][c:2]1[n:3][c:4]([NH:29][c:28]2[cH:27][c:26]([F:25])[c:32]([O:33][c:34]3[c:35]4[c:36]([n:37][cH:38][cH:39]3)[nH:40][cH:41][cH:42]4)[cH:31][cH:30]2)[cH:5][c:6]([CH:8]2[CH2:9][N:10]([C:14](=[O:15])[O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[CH2:11][CH2:12][CH2:13]2)[n:7]1