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Pazopanib
CAS: 444731-52-6 | C21H23N7O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
444731-52-6
Molecular Formula:
C21H23N7O2S
Molecular Mass:
437.53 g/mol
Names and Synonyms:
Pazopanib
Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-
5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzenesulfonamide
Pazopanib
5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
GW 786034
Votrient
AE 941
Identifiers:
SMILES:
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChI:
InChI=1S/C21H23N7O2S/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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.53 g/mol | CAS Common Chemistry |
| 437.52900000000017 g/mol | RDKit | |
| 437.16339397600007 g/mol | RDKit | |
| Canonical SMILES | 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/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) | CAS Common Chemistry |
| InChI Key | InChIKey=CUIHSIWYWATEQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pazopanib | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 3.1390400000000005 | RDKit |
| Molar Refractivity | 121.38090000000004 | RDKit |
