
| CAS Number | 936563-97-2 |
| Catalog Number | AG00GX23(AGN-PC-0WH4EE) |
| Chemical Name | (S)-Ibrutinib |
| IUPAC Name | 1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
| InChI | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1 |
| InChI Key | XYFPWWZEPKGCCK-SFHVURJKSA-N |
| MDL Number | MFCD28385226 |
| Molecular Formula | C25H24N6O2 |
| Molecular Weight | 440.4971 |
| SMILES | C=CC(N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C5=C(N)N=CN=C52)CCC1)=O |
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