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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
Names and Synonyms:
Ponatinib
Benzamide, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-
3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide
Ponatinib
AP 24534
Iclusig
Identifiers:
SMILES:
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.57 g/mol | CAS Common Chemistry |
| 532.5700000000002 g/mol | RDKit | |
| 532.219844144 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 65.77000000000001 Ų | RDKit |
| LogP | 4.456020000000003 | RDKit |
| Molar Refractivity | 142.31719999999984 | RDKit |
