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Molecule
Tofacitinib
CAS: 477600-75-2 · C16H20N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 477600-75-2
- Molecular Formula
- C16H20N6O
- Molecular Mass
- 312.38 g/mol
Identifiers
CAS Registry Number
477600-75-2
SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChI Key
UJLAWZDWDVHWOW-YPMHNXCESA-N
InChI
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
Names and Synonyms
- Tofacitinib Synonym
- 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)- Synonym
- 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo[2,3-d]pyrimidin-4-yl-, (3R,4R)- Synonym
- (3R,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile Synonym
- CP 690550 Synonym
- Tofacitinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.38 g/mol | CAS Common Chemistry |
| 312.377 g/mol | RDKit | |
| 313.385 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC(=O)N1CCC(C)C(N(C=2N=CN=C3NC=CC32)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJLAWZDWDVHWOW-YPMHNXCESA-N | CAS Common Chemistry |
| Name | Tofacitinib | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.91 Ų | RDKit |
| LogP | 1.5447799999999996 | RDKit |
| 1.5448 | RDKit | |
| Molar Refractivity | 86.67070000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 312.16985926 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 312.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H20N6O.
