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Molecule
Canertinib Dihydrochloride
CAS: 289499-45-2 · C24H27Cl3FN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 289499-45-2
- Molecular Formula
- C24H27Cl3FN5O3
- Molecular Mass
- 558.87 g/mol
Identifiers
CAS Registry Number
289499-45-2
SMILES
C=CC(O)=Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChI Key
JZZFDCXSFTVOJY-UHFFFAOYSA-N
InChI
InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
Names and Synonyms
- Canertinib Dihydrochloride Common Name
- 2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-, hydrochloride (1:2) Synonym
- 2-Propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-, dihydrochloride Synonym
- PD 183805 Synonym
- Canertinib dihydrochloride Synonym
- CI 1033 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.87 g/mol | CAS Common Chemistry |
| 558.8690000000005 g/mol | RDKit | |
| 558.869 g/mol | RDKit | |
| 558.86 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=C)NC1=CC=2C(=NC=NC2NC3=CC=C(F)C(Cl)=C3)C=C1OCCCN4CCOCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=JZZFDCXSFTVOJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Canertinib dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.10000000000001 Ų | RDKit |
| 92.1 Ų | RDKit | |
| 90.81 Ų | chempirical lib | |
| LogP | 5.884600000000005 | RDKit |
| 5.8846 | RDKit | |
| Molar Refractivity | 146.01849999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 557.116350984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 558.87 g/mol. Edit any field — others recompute live.
