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Mubritinib
CAS: 366017-09-6 | C25H23F3N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
366017-09-6
Molecular Formula:
C25H23F3N4O2
Molecular Mass:
468.48 g/mol
Names and Synonyms:
Mubritinib
1H-1,2,3-Triazole, 1-[4-[4-[[2-[(1E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-oxazolyl]methoxy]phenyl]butyl]-
1-[4-[4-[[2-[(1E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]-4-oxazolyl]methoxy]phenyl]butyl]-1H-1,2,3-triazole
1-(4-[4-[(2-[(E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl)methoxy]phenyl]butyl)-1H-1,2,3-triazole
TAK 165
Mubritinib
Identifiers:
SMILES:
FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChI:
InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.48 g/mol | CAS Common Chemistry |
| 468.47900000000027 g/mol | RDKit | |
| 468.1773106360001 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=CC2=NC(=CO2)COC3=CC=C(C=C3)CCCCN4N=NC=C4)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZTFBIUXIQYRUNT-MDWZMJQESA-N | CAS Common Chemistry |
| Name | Mubritinib | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 65.97 Ų | RDKit |
| LogP | 6.057200000000006 | RDKit |
| Molar Refractivity | 120.60900000000001 | RDKit |
