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Molecule
Fedratinib
CAS: 936091-26-8 · C27H36N6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 936091-26-8
- Molecular Formula
- C27H36N6O3S
- Molecular Mass
- 524.69 g/mol
Identifiers
CAS Registry Number
936091-26-8
SMILES
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChI Key
JOOXLOJCABQBSG-UHFFFAOYSA-N
InChI
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
Names and Synonyms
- Fedratinib Synonym
- Benzenesulfonamide, N-(1,1-dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]- Synonym
- N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide Synonym
- TG 101348 Synonym
- SAR 302503 Synonym
- Fedratinib Synonym
- TG 10138 Synonym
- Inrebic Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 524.69 g/mol | CAS Common Chemistry |
| 524.6910000000001 g/mol | RDKit | |
| 524.691 g/mol | RDKit | |
| 524.684 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC(C)(C)C)C=1C=CC=C(C1)NC2=NC(=NC=C2C)NC3=CC=C(OCCN4CCCC4)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=JOOXLOJCABQBSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fedratinib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.71000000000001 Ų | RDKit |
| 111.71 Ų | RDKit | |
| LogP | 4.245520000000003 | RDKit |
| 4.2455 | RDKit | |
| 4.28 | chempirical lib | |
| Molar Refractivity | 145.95789999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4074 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 524.256960012 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 = 524.69 g/mol. Edit any field — others recompute live.
