Primary record
PCI-33380
- CAS
- 1022899-36-0
- PubChem CID
- 168008660
- SMILES
- [B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCN4CCN(CC4)C/C=C/C(=O)N5CCCC(C5)N6C7=NC=NC(=C7C(=N6)C8=CC=C(C=C8)OC9=CC=CC=C9)N)C)C)(F)F
- Molecular Formula
- C46H52BF2N11O3
- Molecular Weight
- 855.804
- Exact Mass
- 855.4316
- InChI
- InChI=1S/C46H52BF2N11O3/c1-32-28-33(2)58-40(32)29-36-15-14-35(59(36)47(58,48)49)16-19-41(61)51-20-23-56-26-24-55(25-27-56)21-7-11-42(62)57-22-6-8-37(30-57)60-46-43(45(50)52-31-53-46)44(54-60)34-12-17-39(18-13-34)63-38-9-4-3-5-10-38/h3-5,7,9-15,17-18,28-29,31,37H,6,8,16,19-27,30H2,1-2H3,(H,51,61)(H2,50,52,53)/b11-7+
- InChIKey
- YUGFMNZIROEBNV-YRNVUSSQSA-N
- LogP
- 5.8205
- TPSA
- 142.68
Names and synonyms
- PCI-33380
- orb1706841
- 1022899-36-0
- DA-66511
- MS-31582
- G15949
- A991390
- [N-(2-{4-[(2E)-4-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-4-oxo-2-buten-1-yl]-1-piperazinyl}ethyl)-3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylene]-2H-pyrrol-5-yl-kappaN}propanamidato](difluoro)boron
- N-[2-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide