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Dabrafenib Mesylate
CAS: 1195768-06-9 | C24H24F3N5O5S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195768-06-9
Molecular Formula:
C24H24F3N5O5S3
Molecular Mass:
615.68 g/mol
Names and Synonyms:
Dabrafenib Mesylate
Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-, methanesulfonate (1:1)
Dabrafenib mesylate
GSK 2118436 methanesulfonate salt
GSK 2118436B
N-[3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide methanesulfonic acid
Identifiers:
SMILES:
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2cc[nH]c(=N)n2)s1.CS(=O)(=O)O
InChI:
InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 615.68 g/mol | CAS Common Chemistry |
| 615.6810000000002 g/mol | RDKit | |
| 615.0891665280002 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C.O=S(=O)(NC=1C=CC=C(C1F)C=2N=C(SC2C=3N=C(N=CC3)N)C(C)(C)C)C=4C(F)=CC=CC4F | CAS Common Chemistry |
| InChI | InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YKGMKSIHIVVYKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dabrafenib mesylate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 165.95999999999998 Ų | RDKit |
| LogP | 4.699270000000003 | RDKit |
| Molar Refractivity | 144.28349999999995 | RDKit |
