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Molecule
Sunitinib
CAS: 557795-19-4 · C22H27FN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 557795-19-4
- Molecular Formula
- C22H27FN4O2
- Molecular Mass
- 398.48 g/mol
Identifiers
CAS Registry Number
557795-19-4
SMILES
CCN(CC)CCN=C(O)c1c(C)[nH]c(/C=C2C(O)=Nc3ccc(F)cc32)c1C
InChI Key
WINHZLLDWRZWRT-ATVHPVEESA-N
InChI
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
Names and Synonyms
- Sunitinib Synonym
- 1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- Synonym
- N-[2-(Diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide Synonym
- 5-(5-Fluoro-2-oxo-1,2-dihydroindol-3-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid N-(2-diethylaminoethyl)amide Synonym
- Sunitinib Synonym
- (Z)-Sunitinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.48 g/mol | CAS Common Chemistry |
| 398.48200000000014 g/mol | RDKit | |
| 398.482 g/mol | RDKit | |
| 399.49 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(F)C=C2C1=CC=3NC(=C(C(=O)NCCN(CC)CC)C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- | CAS Common Chemistry |
| InChI Key | InChIKey=WINHZLLDWRZWRT-ATVHPVEESA-N | CAS Common Chemistry |
| Name | Sunitinib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.21 Ų | RDKit |
| 80.19 Ų | chempirical lib | |
| LogP | 4.5592400000000035 | RDKit |
| 4.5592 | RDKit | |
| Molar Refractivity | 116.08230000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 398.211804324 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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140
120
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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 = 398.48 g/mol. Edit any field — others recompute live.
