Acetic Acid → 4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl}quinoline-3-carbonitrile

HRID 96800Notes

Reaction equation

HRID 96800 reaction equation
[C:38]([O:39][BH-:40]([O:41][C:42](=[O:43])[CH3:44])[O:45][C:46](=[O:47])[CH3:48])(=[O:49])[CH3:50].[CH2:56]([Cl:57])[Cl:58].[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:6][CH2:7]1.[CH3:52][C:53](=[O:54])[OH:55].[CH3:59][N:60]([CH3:61])[CH:62]=[O:63].[Cl:8][c:9]1[c:10]([NH:11][c:12]2[c:13]([C:29]#[N:30])[cH:14][n:15][c:16]3[cH:17][c:18](-[c:22]4[s:23][c:24]([CH:27]=[O:28])[cH:25][cH:26]4)[cH:19][cH:20][c:21]23)[cH:31][c:32]([O:36][CH3:37])[c:33]([Cl:35])[cH:34]1.[Na+:51]>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:27][c:24]2[s:23][c:22](-[c:18]3[cH:17][c:16]4[n:15][cH:14][c:13]([C:29]#[N:30])[c:12]([NH:11][c:10]5[c:9]([Cl:8])[cH:34][c:33]([Cl:35])[c:32]([O:36][CH3:37])[cH:31]5)[c:21]4[cH:20][cH:19]3)[cH:26][cH:25]2)[CH2:6][CH2:7]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ionHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 531671-MethylpiperazineHCID 2724942TriacetoxyborohydrideHCID 23437850HCID 23437850, compound

Product 1

HCID 53301014-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl}quinoline-3-carbonitrile

Sources & evidence

ORD record
ord-48eec2329e944e018f13195401339a2a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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