Sodium ion → 3-{[4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoylamino]-methyl}-azetidine-1-carboxylic acid tert-butyl ester

HRID 160290Notes

Reaction equation

HRID 160290 reaction equation
[C:57]([CH3:58])([CH3:59])([CH3:60])[O:61][C:62](=[O:63])[N:64]1[CH2:65][CH:66]([CH2:68][NH2:69])[CH2:67]1.[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].[CH3:76][CH2:77][N:78]([CH2:79][CH3:80])[CH2:81][CH3:82].[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:73][CH2:74][Cl:75].[Na+:71].[OH-:70].[OH2:72].[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:27])[NH:69][CH2:68][CH:66]5[CH2:65][N:64]([C:62]([O:61][C:57]([CH3:58])([CH3:59])[CH3:60])=[O:63])[CH2:67]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 10679125Tert-butyl 3-(aminomethyl)azetidine-1-carboxylateHCID 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 445490693-{[4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoylamino]-methyl}-azetidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-0b29d64457a44c53a1f61eefcae4eee0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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