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Molecule
Vandetanib
CAS: 443913-73-3 · C22H24BrFN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 443913-73-3
- Molecular Formula
- C22H24BrFN4O2
- Molecular Mass
- 475.36 g/mol
Identifiers
CAS Registry Number
443913-73-3
SMILES
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChI Key
UHTHHESEBZOYNR-UHFFFAOYSA-N
InChI
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
Names and Synonyms
- Vandetanib Common Name
- 4-Quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]- Synonym
- N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine Synonym
- ZD 6474 Synonym
- Vandetanib Synonym
- 4-(4-Bromo-2-fluoroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline Synonym
- Zactima Synonym
- CH 331 Synonym
- Caprelsa Synonym
- N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine Synonym
- N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-(N-methylpiperidin-4-ylmethoxy)quinazolin-4-amine Synonym
- AZD 6474 Synonym
- AZD6474 Synonym
- AZD-6474 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.36 g/mol | CAS Common Chemistry |
| 475.36200000000036 g/mol | RDKit | |
| 475.362 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(Br)=CC=C1NC=2N=CN=C3C=C(OCC4CCN(C)CC4)C(OC)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | Vandetanib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.51 Ų | RDKit |
| 58.22 Ų | chempirical lib | |
| LogP | 5.004200000000005 | RDKit |
| 5.0042 | RDKit | |
| Molar Refractivity | 119.18870000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 474.1066663280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 475.36 g/mol. Edit any field — others recompute live.
