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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
Names and Synonyms:
Fedratinib
Benzenesulfonamide, N-(1,1-dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]-
N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide
TG 101348
SAR 302503
Fedratinib
TG 10138
Inrebic
Identifiers:
SMILES:
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
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)
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 | 524.69 g/mol | CAS Common Chemistry |
| 524.6910000000001 g/mol | RDKit | |
| 524.256960012 g/mol | RDKit | |
| 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 |
| LogP | 4.245520000000003 | RDKit |
| Molar Refractivity | 145.95789999999985 | RDKit |
