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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
Names and Synonyms:
Nilotinib
Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-
4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
AMN 107
4-Methyl-N-[3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl]-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
Nilotinib
Tasigna
Identifiers:
SMILES:
Cc1cn(-c2cc(N=C(O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
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)
Key Properties
Melting Point
231-233 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.53 g/mol | CAS Common Chemistry |
| 529.5260000000001 g/mol | RDKit | |
| 529.1837929840001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 101.11 Ų | RDKit |
| LogP | 6.7398400000000045 | RDKit |
| Molar Refractivity | 141.85349999999983 | RDKit |
