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Molecule
Omipalisib
CAS: 1086062-66-9 · C25H17F2N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1086062-66-9
- Molecular Formula
- C25H17F2N5O3S
- Molecular Mass
- 505.51 g/mol
Identifiers
CAS Registry Number
1086062-66-9
SMILES
COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChI Key
CGBJSGAELGCMKE-UHFFFAOYSA-N
InChI
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
Names and Synonyms
- Omipalisib Synonym
- Benzenesulfonamide, 2,4-difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]- Synonym
- 2,4-Difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide Synonym
- GSK 2126458 Synonym
- Omipalisib Synonym
- GSK 458 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.51 g/mol | CAS Common Chemistry |
| 505.50600000000014 g/mol | RDKit | |
| 505.506 g/mol | RDKit | |
| 505.499 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C=C(C=NC1OC)C=2C=CC3=NC=CC(C=4C=NN=CC4)=C3C2)C5=CC=C(F)C=C5F | CAS Common Chemistry |
| InChI | InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGBJSGAELGCMKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | Omipalisib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 106.96000000000001 Ų | RDKit |
| 106.96 Ų | RDKit | |
| LogP | 4.841400000000003 | RDKit |
| 4.8414 | RDKit | |
| Molar Refractivity | 129.71849999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 505.102016844 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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120
100
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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 = 505.51 g/mol. Edit any field — others recompute live.
