Ibrutinib
CAS Number: 936563-96-1
Molecular Mass: 440.5 g/mol
Formula: C25H24N6O2
Smiles: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Synonymes:
Ibrutinib, 936563-96-1, PCI-32765, IMBRUVICA, PCI 32765, CRA-032765, PCI32765, ibrutinibum, Pc-32765, 1X70OSD4VX, PCI-32765-00, CHEBI:76612, DTXSID60893450, 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, 2-Propen-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-, 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, RefChem:57737, BTK Inhibitor PCI-32765, L01XE27, DTXCID601323465, 805-642-2, Ibrutinib (PCI-32765), (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, MFCD20261150, 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one, PCI-32765 (Ibrutinib), C25H24N6O2, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-one, Ibrutinib [USAN], Ibrutinib [USAN:INN], UNII-1X70OSD4VX, JNJ 02, Imbruvica (TN), 1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1- yl}prop-2-en-1-one, Ibrutinib (Standard), CRA 032765, Ibrutinib, Free Base, IBRUTINIB [INN], IBRUTINIB [JAN], IBRUTINIB [MI], Ibrutinib (JAN/USAN), Ibrutinib Intermediate 2, IBRUTINIB [VANDF], IBRUTINIB [WHO-DD], Imbruvica, PCI-32765, MLS006010041, SCHEMBL201859, Ibrutinib - Bio-X trade mark, GTPL6912, orb1307353, orb3141322, PCI-32765 (Ibrutinib)?, IBRUTINIB [ORANGE BOOK], CHEMBL1873475, BDBM98652, HSDB 8260, EX-A066, XYFPWWZEPKGCCK-GOSISDBHSA-N, GLXC-90098, BDBM50357312, EBC-11432, HY-10997R, NSC800769, AKOS022185476, DB09053, EX-5960, FA34130, NSC-800769, NCGC00187912-01, NCGC00187912-02, NCGC00187912-03, NCGC00187912-12, NCGC00187912-17, NCGC00187912-18, (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one., 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one, AC-26942, BI164531, BP-43643, HY-10997, SMR004701213, NS00072153, SW218096-2, EN300-97039, D10223, F799864, A1-01649, Q5984881, BRD-K70301465-001-02-6, BRD-K70301465-001-05-9, Z1302446275, (R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-ylprop-2-en-1-one, 1-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Bioactivity: -
Solubility in Different Solvents
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 2853.2859 |
| PMI2 | 7592.7117 |
| PMI3 | 9217.5576 |
| NPR1 | 0.3095 |
| NPR2 | 0.8237 |
| RadiusOfGyration | 4.7243 |
| InertialShapeFactor | 0.0003 |
| Eccentricity | 0.9509 |
| Asphericity | 0.3394 |
| SpherocityIndex | 0.2610 |
| PBF | 1.1538 |