Back to Search
Molecule
Nilotinib
CAS: 641571-10-0 · C28H22F3N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 641571-10-0
- Molecular Formula
- C28H22F3N7O
- Molecular Mass
- 529.53 g/mol
Identifiers
CAS Registry Number
641571-10-0
SMILES
Cc1cn(-c2cc(N=C(O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChI Key
HHZIURLSWUIHRB-UHFFFAOYSA-N
InChI
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
Names and Synonyms
- Nilotinib Common Name
- Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- Synonym
- 4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide Synonym
- 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide Synonym
- AMN 107 Synonym
- 4-Methyl-N-[3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl]-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzamide Synonym
- Nilotinib Synonym
- Tasigna Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.53 g/mol | CAS Common Chemistry |
| 529.5260000000001 g/mol | RDKit | |
| 529.526 g/mol | RDKit | |
| 530.534 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=CN=CC=C5)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=HHZIURLSWUIHRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231-233 °C | CAS Common Chemistry |
| Name | Nilotinib | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 101.11 Ų | RDKit |
| 105.73 Ų | chempirical lib | |
| LogP | 6.7398400000000045 | RDKit |
| 6.7398 | RDKit | |
| Molar Refractivity | 141.85349999999983 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1071 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 529.1837929840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
External Resources
Convert
Quick conversion
MW = 529.53 g/mol. Edit any field — others recompute live.
