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Molecule
Cediranib
CAS: 288383-20-0 · C25H27FN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 288383-20-0
- Molecular Formula
- C25H27FN4O3
- Molecular Mass
- 450.51 g/mol
Identifiers
CAS Registry Number
288383-20-0
SMILES
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChI Key
XXJWYDDUDKYVKI-UHFFFAOYSA-N
InChI
InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
Names and Synonyms
- Cediranib Common Name
- Quinazoline, 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]- Synonym
- 4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]quinazoline Synonym
- 4-(4-Fluoro-2-methylindol-5-yloxy)-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline Synonym
- AZD 2171 Synonym
- Cediranib Synonym
- ZD 2171 Synonym
- 4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline Synonym
- AZD2171 Synonym
- AZD-2171 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.51 g/mol | CAS Common Chemistry |
| 450.51400000000035 g/mol | RDKit | |
| 450.514 g/mol | RDKit | |
| 451.522 g/mol | chempirical lib | |
| Canonical SMILES | FC1=C(OC2=NC=NC=3C=C(OCCCN4CCCC4)C(OC)=CC23)C=CC=5NC(=CC15)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXJWYDDUDKYVKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cediranib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 72.5 Ų | RDKit |
| 67.42 Ų | chempirical lib | |
| LogP | 5.224220000000004 | RDKit |
| 5.2242 | RDKit | |
| Molar Refractivity | 124.94370000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.36 | RDKit |
| Exact Mass | 450.20671894400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 450.51 g/mol. Edit any field — others recompute live.
