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Molecule
Telatinib
CAS: 332012-40-5 · C20H16ClN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 332012-40-5
- Molecular Formula
- C20H16ClN5O3
- Molecular Mass
- 409.83 g/mol
Identifiers
CAS Registry Number
332012-40-5
SMILES
CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChI Key
QFCXANHHBCGMAS-UHFFFAOYSA-N
InChI
InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
Names and Synonyms
- Telatinib Common Name
- 2-Pyridinecarboxamide, 4-[[[4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl]oxy]methyl]-N-methyl- Synonym
- 4-[[[4-[(4-Chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl]oxy]methyl]-N-methyl-2-pyridinecarboxamide Synonym
- Bay 57-9352 Synonym
- Telatinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.83 g/mol | CAS Common Chemistry |
| 409.83300000000014 g/mol | RDKit | |
| 409.833 g/mol | RDKit | |
| 440.753 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC)C1=NC=CC(=C1)COC2=NN=C(NC3=CC=C(Cl)C=C3)C=4C=COC24 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QFCXANHHBCGMAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Telatinib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 102.17 Ų | RDKit |
| LogP | 3.953400000000002 | RDKit |
| 3.9534 | RDKit | |
| Molar Refractivity | 108.49790000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 409.094167052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 409.83 g/mol. Edit any field — others recompute live.
