HRID157665

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

HCID105144

Palladium(2+)

Pd+2

结构：CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl

HCID59764378

2,5-Dichloro-N-[2-(propane-2-sulfonyl)phenyl]pyrimidin-4-amine

C13H13Cl2N3O2S

结构：Cc1cc(N)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1

HCID59764580

1,1-Dimethylethyl 4-[4-amino-2-methyl-5-(1-methylethoxy)phenyl]-1-piperidinecarboxylate

C20H32N2O3

PRODUCTS

生成物

结构：Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1

HCID66876952

1,1-Dimethylethyl 4-[4-[[5-chloro-4-[[2-[(1-methylethyl)sulfonyl]phenyl]amino]-2-pyrimidinyl]amino]-2-methyl-5-(1-methylethoxy)phenyl]-1-piperidinecarboxylate

C33H44ClN5O5S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-efea770f2cfe4ea6b7ff3d90c61b687d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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