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Molecule
Radotinib
CAS: 926037-48-1 · C27H21F3N8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 926037-48-1
- Molecular Formula
- C27H21F3N8O
- Molecular Mass
- 530.51 g/mol
Identifiers
CAS Registry Number
926037-48-1
SMILES
Cc1cn(-c2cc(N=C(O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChI Key
DUPWHXBITIZIKZ-UHFFFAOYSA-N
InChI
InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
Names and Synonyms
- Radotinib Synonym
- Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(2-pyrazinyl)-2-pyrimidinyl]amino]- Synonym
- 4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(2-pyrazinyl)-2-pyrimidinyl]amino]benzamide Synonym
- 4-Methyl-N-[3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl]-3-(4-(pyrazin-2-yl)pyrimidin-2-ylamino)benzamide Synonym
- Radotinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.51 g/mol | CAS Common Chemistry |
| 530.5140000000001 g/mol | RDKit | |
| 530.514 g/mol | RDKit | |
| 531.522 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=C(C=C(C1)C(F)(F)F)N2C=NC(=C2)C)C3=CC=C(C(=C3)NC=4N=CC=C(N4)C5=NC=CN=C5)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=DUPWHXBITIZIKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Radotinib | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 114.0 Ų | RDKit |
| 118.09 Ų | chempirical lib | |
| LogP | 6.134840000000004 | RDKit |
| 6.1348 | RDKit | |
| Molar Refractivity | 139.64849999999987 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 530.1790419520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 530.51 g/mol. Edit any field — others recompute live.
