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Molecule
Ceritinib
CAS: 1032900-25-6 · C28H36ClN5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1032900-25-6
- Molecular Formula
- C28H36ClN5O3S
- Molecular Mass
- 558.15 g/mol
Identifiers
CAS Registry Number
1032900-25-6
SMILES
Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1
InChI Key
VERWOWGGCGHDQE-UHFFFAOYSA-N
InChI
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
Names and Synonyms
- Ceritinib Synonym
- 2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]- Synonym
- 5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)phenyl]-2,4-pyrimidinediamine Synonym
- LDK 378 Synonym
- Ceritinib Synonym
- Zykadia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.15 g/mol | CAS Common Chemistry |
| 558.148 g/mol | RDKit | |
| 558.138 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1NC2=NC(=NC=C2Cl)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=VERWOWGGCGHDQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ceritinib | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.47000000000001 Ų | RDKit |
| 108.47 Ų | RDKit | |
| LogP | 5.783820000000004 | RDKit |
| 5.7838 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 152.65489999999977 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 557.222738692 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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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 = 558.15 g/mol. Edit any field — others recompute live.
