Sodium ion → HCID 58015070, compound

HRID 2326169Notes

Reaction equation

HRID 2326169 reaction equation
[CH3:40][N:41]([C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]1[c:47]2[c:48]([n:49][cH:50][cH:51][cH:52]2)[N+:53]([O-:54])=[N:55]1)[CH3:56].[CH3:57][N:58]1[CH2:59][CH2:60][N:61]([CH2:64][CH2:65][CH2:66][NH2:67])[CH2:62][CH2:63]1.[CH3:74][CH2:75][N:76]([CH2:77][CH3:78])[CH2:79][CH3:80].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[Cl:71][CH2:72][Cl:73].[Na+:69].[OH-:68].[OH2:70].[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:28])[NH:67][CH2:66][CH2:65][CH2:64][N:61]5[CH2:60][CH2:59][N:58]([CH3:57])[CH2:63][CH2:62]5)[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 6344DichloromethaneHCID 8471TriethylamineHCID 9886HexafluorophosphateHCID 783281-(3-Aminopropyl)-4-methylpiperazineHCID 252529054-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 58015070HCID 58015070, compound

Sources & evidence

ORD record
ord-fc6fd457bbc74ab8929da0882eaa041f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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