1. Primary Information
| English name: | SHR-1258 dimaleate |
| CAS No.: | 1397922-61-0 |
| Molecular formula: | C40H39ClN6O11 |
| Molecular weight: | 815.2 g/mol |
| SMILES: | CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CC5CCCN5C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 2800 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 3840 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 5600 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 16000 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
4.2 InChI
InChI=1S/C32H31ClN6O3.2C4H4O4/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23;2*5-3(6)1-2-4(7)8/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40);2*1-2H,(H,5,6)(H,7,8)/b12-10+;2*2-1-/t24-;;/m1../s1
4.3 InChIKey
KLHFGQSCVQPTIN-XUZAKNADSA-N
4.4 Canonical SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CC5CCCN5C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
CCOC1=C(C=C2C(=C(C=NC2=C1)C#N)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)NC(=O)/C=C/[C@@H]5N(CCC5)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
