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Pazopanib Hydrochloride
CAS: 635702-64-6 | C21H24ClN7O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635702-64-6
Molecular Formula:
C21H24ClN7O2S
Molecular Mass:
473.99 g/mol
Names and Synonyms:
Pazopanib Hydrochloride
Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-, hydrochloride (1:1)
Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-, monohydrochloride
Pazopanib hydrochloride
GW 786034B
5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide hydrochloride
Identifiers:
SMILES:
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl
InChI:
InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 | 473.99 g/mol | CAS Common Chemistry |
| 473.9900000000002 g/mol | RDKit | |
| 473.14007168800003 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(N)C1=CC(=CC=C1C)NC2=NC=CC(=N2)N(C=3C=CC=4C(=NN(C4C)C)C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MQHIQUBXFFAOMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pazopanib hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 119.03 Ų | RDKit |
| LogP | 3.560840000000001 | RDKit |
| Molar Refractivity | 128.62890000000004 | RDKit |
