1. Primary Information
| English name: | 1-[3-[4-Amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclobutyl(methyl)amino]but-2-en-1-one;1-[3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one |
| CAS No.: | 9031-79-2 |
| Molecular formula: | C59H62F2N14O4 |
| Molecular weight: | 1069.2 g/mol |
| SMILES: | CN(CC=CC(=O)N1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC(=CC=C5)F)N)C6CCC6.CN(CC=CC(=O)N1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC(=CC=C5)F)N)C6CC6 |
| Structural class: | |
| Other identifiers: |
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2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 25U | 来源：barley seedings；0.25u/mg | 960 | -20℃ | in stock | - |
| Kehua Intelligence | 100U | 来源：barley seedings；0.25u/mg | 2560 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclobutyl(methyl)amino]but-2-en-1-one;1-[3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
4.2 InChI
InChI=1S/C30H32FN7O2.C29H30FN7O2/c1-36(22-6-3-7-22)15-4-9-26(39)37-16-14-23(18-37)38-30-27(29(32)33-19-34-30)28(35-38)20-10-12-24(13-11-20)40-25-8-2-5-21(31)17-25;1-35(21-9-10-21)14-3-6-25(38)36-15-13-22(17-36)37-29-26(28(31)32-18-33-29)27(34-37)19-7-11-23(12-8-19)39-24-5-2-4-20(30)16-24/h2,4-5,8-13,17,19,22-23H,3,6-7,14-16,18H2,1H3,(H2,32,33,34);2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,31,32,33)
4.3 InChIKey
PPYSQMADMKLTCU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC=CC(=O)N1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC(=CC=C5)F)N)C6CCC6.CN(CC=CC(=O)N1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC(=CC=C5)F)N)C6CC6
4.5 Isomeric SMILES
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