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Molecule
Ponatinib
CAS: 943319-70-8 · C29H27F3N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 943319-70-8
- Molecular Formula
- C29H27F3N6O
- Molecular Mass
- 532.57 g/mol
Identifiers
CAS Registry Number
943319-70-8
SMILES
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChI Key
PHXJVRSECIGDHY-UHFFFAOYSA-N
InChI
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
Names and Synonyms
- Ponatinib Common Name
- Benzamide, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]- Synonym
- 3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide Synonym
- Ponatinib Synonym
- AP 24534 Synonym
- Iclusig Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.57 g/mol | CAS Common Chemistry |
| 532.5700000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)C(F)(F)F)CN2CCN(C)CC2)C3=CC=C(C(C#CC4=CN=C5C=CC=NN45)=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) | CAS Common Chemistry |
| InChI Key | InChIKey=PHXJVRSECIGDHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ponatinib | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 65.77000000000001 Ų | RDKit |
| 65.77 Ų | RDKit | |
| 62.85 Ų | chempirical lib | |
| LogP | 4.456020000000003 | RDKit |
| 4.456 | RDKit | |
| 4.4 | chempirical lib | |
| Molar Refractivity | 142.31719999999984 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2759 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 532.219844144 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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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.
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MW = 532.57 g/mol. Edit any field — others recompute live.
