Back to Search
Molecule
Saracatinib
CAS: 379231-04-6 · C27H32ClN5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 379231-04-6
- Molecular Formula
- C27H32ClN5O5
- Molecular Mass
- 542.04 g/mol
Identifiers
CAS Registry Number
379231-04-6
SMILES
CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChI Key
OUKYUETWWIPKQR-UHFFFAOYSA-N
InChI
InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
Names and Synonyms
- Saracatinib Synonym
- 4-Quinazolinamine, N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methyl-1-piperazinyl)ethoxy]-5-[(tetrahydro-2H-pyran-4-yl)oxy]- Synonym
- N-(5-Chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methyl-1-piperazinyl)ethoxy]-5-[(tetrahydro-2H-pyran-4-yl)oxy]-4-quinazolinamine Synonym
- 4-(6-Chloro-2,3-methylenedioxyanilino)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-tetrahydropyran-4-yloxyquinazoline Synonym
- 7-[2-[4-Methylpiperazin-1-yl]ethoxy]-5-[[tetrahydropyran-4-yl]oxy]-4-[[6-chloro-2,3-methylenedioxyphenyl]amino]quinazoline Synonym
- AZD 0530 Synonym
- Saracatinib Synonym
- AZD0530 Synonym
- AZD 530 Synonym
- AZD-0530 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 542.04 g/mol | CAS Common Chemistry |
| 542.0360000000002 g/mol | RDKit | |
| 542.036 g/mol | RDKit | |
| 542.033 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2OCOC2=C1NC3=NC=NC4=CC(OCCN5CCN(C)CC5)=CC(OC6CCOCC6)=C43 | CAS Common Chemistry |
| InChI | InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=OUKYUETWWIPKQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Saracatinib | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.44000000000001 Ų | RDKit |
| 90.44 Ų | RDKit | |
| 88.92 Ų | chempirical lib | |
| LogP | 3.9395000000000024 | RDKit |
| 3.9395 | RDKit | |
| 3.89 | chempirical lib | |
| Molar Refractivity | 144.29669999999984 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4815 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 541.209196804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 542.04 g/mol. Edit any field — others recompute live.
