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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
Names and Synonyms:
Vandetanib
4-Quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine
ZD 6474
Vandetanib
4-(4-Bromo-2-fluoroanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline
Zactima
CH 331
Caprelsa
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-(N-methylpiperidin-4-ylmethoxy)quinazolin-4-amine
AZD 6474
AZD6474
AZD-6474
Identifiers:
SMILES:
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
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)
Key Properties
Melting Point
242 °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 | 475.36 g/mol | CAS Common Chemistry |
| 475.36200000000036 g/mol | RDKit | |
| 474.1066663280001 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 |
| LogP | 5.004200000000005 | RDKit |
| Molar Refractivity | 119.18870000000003 | RDKit |
