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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
Names and Synonyms:
Jakafi
1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)-, phosphate (1:1)
Jakafi
Ruxolitinib phosphate
INCB 018424 phosphate
INC 424 phosphate
Jakavi
Identifiers:
SMILES:
N#CC[C@H](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1.O=P(O)(O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.37 g/mol | CAS Common Chemistry |
| 404.3670000000001 g/mol | RDKit | |
| 404.1361897819999 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.94 Ų | RDKit |
| LogP | 2.48938 | RDKit |
| Molar Refractivity | 99.71360000000003 | RDKit |
