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Molecule
Dovitinib
CAS: 405169-16-6 · C21H21FN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 405169-16-6
- Molecular Formula
- C21H21FN6O
- Molecular Mass
- 392.44 g/mol
Identifiers
CAS Registry Number
405169-16-6
SMILES
CN1CCN(c2ccc3nc(-c4c(O)nc5cccc(F)c5c4N)[nH]c3c2)CC1
InChI Key
PIQCTGMSNWUMAF-UHFFFAOYSA-N
InChI
InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
Names and Synonyms
- Dovitinib Common Name
- 2(1H)-Quinolinone, 4-amino-5-fluoro-3-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]- Synonym
- 2(1H)-Quinolinone, 4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]- Synonym
- 4-Amino-5-fluoro-3-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]-2(1H)-quinolinone Synonym
- 4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one Synonym
- Dovitinib Synonym
- TK-258 Synonym
- GFKI 258 Synonym
- TKI 258 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.44 g/mol | CAS Common Chemistry |
| 392.43800000000016 g/mol | RDKit | |
| 392.438 g/mol | RDKit | |
| 393.446 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=C(F)C2C(N)=C1C3=NC4=CC=C(C=C4N3)N5CCN(C)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=PIQCTGMSNWUMAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dovitinib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 94.30000000000001 Ų | RDKit |
| 94.3 Ų | RDKit | |
| 88.99 Ų | chempirical lib | |
| LogP | 2.956800000000001 | RDKit |
| 2.9568 | RDKit | |
| Molar Refractivity | 112.57590000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 392.1760875120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 392.44 g/mol. Edit any field — others recompute live.
