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Molecule
Dasatinib
CAS: 302962-49-8 · C22H26ClN7O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 302962-49-8
- Molecular Formula
- C22H26ClN7O2S
- Molecular Mass
- 488.02 g/mol
Identifiers
CAS Registry Number
302962-49-8
SMILES
Cc1nc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChI Key
ZBNZXTGUTAYRHI-UHFFFAOYSA-N
InChI
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
Names and Synonyms
- Dasatinib Synonym
- 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]- Synonym
- N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide Synonym
- BMS 354825 Synonym
- Dasatinib Synonym
- BMS 35482513 Synonym
- Sprycel Synonym
- Spyrcel Synonym
- BMS 345825 Synonym
- KIN 001-5 Synonym
- NSC 759877 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.02 g/mol | CAS Common Chemistry |
| 488.01700000000034 g/mol | RDKit | |
| 488.017 g/mol | RDKit | |
| 488.007 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(Cl)=CC=CC1C)C=2SC(=NC2)NC=3N=C(N=C(C3)N4CCN(CCO)CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBNZXTGUTAYRHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dasatinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 110.0 Ų | RDKit |
| LogP | 3.6975400000000027 | RDKit |
| 3.6975 | RDKit | |
| Molar Refractivity | 132.9193 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 487.15572175200003 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.
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MW = 488.02 g/mol. Edit any field — others recompute live.
