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Molecule
Ruxolitinib
CAS: 941678-49-5 · C17H18N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 941678-49-5
- Molecular Formula
- C17H18N6
- Molecular Mass
- 306.37 g/mol
Identifiers
CAS Registry Number
941678-49-5
SMILES
N#CC[C@H](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1
InChI Key
HFNKQEVNSGCOJV-OAHLLOKOSA-N
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
Names and Synonyms
- Ruxolitinib Common Name
- 1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)- Synonym
- (βR)-β-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile Synonym
- Ruxolitinib Synonym
- INCB 018424 Synonym
- (3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile Synonym
- INC 424 Synonym
- (R)-3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-cyclopentylpropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.37 g/mol | CAS Common Chemistry |
| 306.37300000000005 g/mol | RDKit | |
| 306.373 g/mol | RDKit | |
| 308.389 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.17999999999999 Ų | RDKit |
| 83.18 Ų | RDKit | |
| LogP | 3.417980000000001 | RDKit |
| 3.418 | RDKit | |
| Molar Refractivity | 85.45070000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| Exact Mass | 306.159294576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 306.37 g/mol. Edit any field — others recompute live.
