1. Primary Information
| English name: | Rociletinib hydrobromide |
| CAS No.: | 1446700-26-0 |
| Molecular formula: | C27H29BRF3N7O3 |
| Molecular weight: | 636.5 g/mol |
| SMILES: | CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC.Br |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 400 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 640 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | 98% | 1200 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 2000 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;hydrobromide
4.2 InChI
InChI=1S/C27H28F3N7O3.BrH/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38;/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);1H
4.3 InChIKey
IPKRDUJIGYXXNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC.Br
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
