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Selumetinib
CAS: 606143-52-6 | C17H15BrClFN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606143-52-6
Molecular Formula:
C17H15BrClFN4O3
Molecular Mass:
457.69 g/mol
Names and Synonyms:
Selumetinib
1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-
5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
ARRY 142886
AZD 6244
Selumetinib
NSC 741O78
G 00039805
6-(4-Bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
Koselugo
AZD6244
AZD-6244
Identifiers:
SMILES:
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(O)=NOCCO)cc21
InChI:
InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
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 | 457.69 g/mol | CAS Common Chemistry |
| 457.68700000000024 g/mol | RDKit | |
| 456.00000833999997 g/mol | RDKit | |
| Canonical SMILES | O=C(NOCCO)C1=CC2=C(N=CN2C)C(F)=C1NC3=CC=C(Br)C=C3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) | CAS Common Chemistry |
| InChI Key | InChIKey=CYOHGALHFOKKQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Selumetinib | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.9 Ų | RDKit |
| LogP | 4.100400000000003 | RDKit |
| Molar Refractivity | 105.31030000000004 | RDKit |
