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Ruxolitinib
CAS: 941678-49-5 | C17H18N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
941678-49-5
Molecular Formula:
C17H18N6
Molecular Mass:
306.37 g/mol
Names and Synonyms:
Ruxolitinib
1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)-
(βR)-β-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile
Ruxolitinib
INCB 018424
(3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
INC 424
(R)-3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-cyclopentylpropanenitrile
Identifiers:
SMILES:
N#CC[C@H](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1
InChI:
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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| 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 | 306.37 g/mol | CAS Common Chemistry |
| 306.37300000000005 g/mol | RDKit | |
| 306.159294576 g/mol | RDKit | |
| Canonical SMILES | N#CCC(N1N=CC(=C1)C=2N=CN=C3NC=CC32)C4CCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HFNKQEVNSGCOJV-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | Ruxolitinib | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.17999999999999 Ų | RDKit |
| LogP | 3.417980000000001 | RDKit |
| Molar Refractivity | 85.45070000000003 | RDKit |
