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Molecule
Gandotinib
CAS: 1229236-86-5 · C23H25ClFN7O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1229236-86-5
- Molecular Formula
- C23H25ClFN7O
- Molecular Mass
- 469.95 g/mol
Identifiers
CAS Registry Number
1229236-86-5
SMILES
Cc1cc(=Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)[nH][nH]1
InChI Key
SQSZANZGUXWJEA-UHFFFAOYSA-N
InChI
InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
Names and Synonyms
- Gandotinib Synonym
- Imidazo[1,2-b]pyridazin-6-amine, 3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(4-morpholinylmethyl)- Synonym
- 3-[(4-Chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(4-morpholinylmethyl)imidazo[1,2-b]pyridazin-6-amine Synonym
- LY 2784544 Synonym
- Gandotinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.95 g/mol | CAS Common Chemistry |
| 469.952 g/mol | RDKit | |
| 470.957 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC(Cl)=CC=C1CC2=C(N=C3C(=CC(=NN32)NC4=NNC(=C4)C)CN5CCOCC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=SQSZANZGUXWJEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gandotinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 86.6 Ų | RDKit |
| 85.02 Ų | chempirical lib | |
| LogP | 3.4502400000000017 | RDKit |
| 3.4502 | RDKit | |
| 3.13 | chempirical lib | |
| Molar Refractivity | 123.13940000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 469.1793143200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 469.95 g/mol. Edit any field — others recompute live.
