Q6G
Summary
| Name: | Selpercatinib |
| Synonyms: | 6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile |
| Formula: | C29 H31 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 525.602 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 4-[6-[(1~{S},5~{R})-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]-6-(2-methyl-2-oxidanyl-propoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O |
| InChI | InChI | 1.03 | 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/t22-,23+ |
| InChIKey | InChI | 1.03 | XIIOFHFUYBLOLW-ZRZAMGCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)O |
