Selpercatinib (JAN/USAN/INN)

Properties Image MNX_ID MNXM1130110 reference keggD:D11713 formula C29H31N7O3 global charge 0 mol weight 525.613 InChIKey XIIOFHFUYBLOLW-UHFFFAOYSA-N InChI InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 SMILES COC1=NC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O)=CN5N=CC(C#N)=C45)C=N2)C3)C=C1 MNX internals InChI (mnx) InChI=1/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22?,23? SMILES (mnx) [CH3:1][C:29]([CH3:2])([CH2:18][O:39][C:24]1=[CH:17][N:36]2[C:28](=[C:21]([C:10]#[N:30])[CH:13]=[N:33]2)[C:25]([C:20]2=[CH:12][N:31]=[C:26]([N:34]3[CH2:15][CH:22]4[CH2:8][CH:23]([CH2:16]3)[N:35]4[CH2:14][C:19]3=[CH:11][N:32]=[C:27]([O:38][CH3:3])[CH:7]=[CH:4]3)[CH:6]=[CH:5]2)=[CH:9]1)[OH:37]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0