1. Primary Information
| English name: | PROTAC IRAK4 degrader-7 |
| CAS No.: | 2432994-31-3 |
| Molecular formula: | C44H49F2N11O6 |
| Molecular weight: | 865.9 g/mol |
| SMILES: | CN1C2=C(C=CC=C2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)N6C=C(C(=N6)C(F)F)NC(=O)C7=C8N=C(C=CN8N=C7)N9CC1CC9CO1 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 98% | 4000 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
4.2 InChI
InChI=1S/C44H49F2N11O6/c1-52-39-27(4-2-6-34(39)57(44(52)61)35-11-12-37(58)50-43(35)60)5-3-19-62-30-13-16-53(17-14-30)22-26-7-9-28(10-8-26)56-24-33(38(51-56)40(45)46)48-42(59)32-21-47-55-18-15-36(49-41(32)55)54-23-31-20-29(54)25-63-31/h2,4,6,15,18,21,24,26,28-31,35,40H,7-14,16-17,19-20,22-23,25H2,1H3,(H,48,59)(H,50,58,60)/t26?,28?,29-,31-,35?/m1/s1
4.3 InChIKey
NQGKNAVUMAHSQN-PKIOHZLWSA-N
4.4 Canonical SMILES
CN1C2=C(C=CC=C2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)N6C=C(C(=N6)C(F)F)NC(=O)C7=C8N=C(C=CN8N=C7)N9CC1CC9CO1
4.5 Isomeric SMILES
CN1C2=C(C=CC=C2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)N6C=C(C(=N6)C(F)F)NC(=O)C7=C8N=C(C=CN8N=C7)N9C[C@H]1C[C@@H]9CO1
