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Molecule
Jakafi
CAS: 1092939-17-7 · C17H21N6O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1092939-17-7
- Molecular Formula
- C17H21N6O4P
- Molecular Mass
- 404.37 g/mol
Identifiers
CAS Registry Number
1092939-17-7
SMILES
N#CC[C@H](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1.O=P(O)(O)O
InChI Key
JFMWPOCYMYGEDM-XFULWGLBSA-N
InChI
InChI=1S/C17H18N6.H3O4P/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;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1
Names and Synonyms
- Jakafi Synonym
- 1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)-, phosphate (1:1) Synonym
- Jakafi Synonym
- Ruxolitinib phosphate Synonym
- INCB 018424 phosphate Synonym
- INC 424 phosphate Synonym
- Jakavi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.37 g/mol | CAS Common Chemistry |
| 404.3670000000001 g/mol | RDKit | |
| 404.367 g/mol | RDKit | |
| 406.383 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC(N1N=CC(=C1)C=2N=CN=C3NC=CC32)C4CCCC4.O=P(O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N6.H3O4P/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;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFMWPOCYMYGEDM-XFULWGLBSA-N | CAS Common Chemistry |
| Name | Jakafi | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.94 Ų | RDKit |
| 164.1 Ų | chempirical lib | |
| LogP | 2.48938 | RDKit |
| 2.4894 | RDKit | |
| Molar Refractivity | 99.71360000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| Exact Mass | 404.1361897819999 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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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.
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MW = 404.37 g/mol. Edit any field — others recompute live.
