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Quizartinib
CAS: 950769-58-1 | C29H32N6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
950769-58-1
Molecular Formula:
C29H32N6O4S
Molecular Mass:
560.68 g/mol
Names and Synonyms:
Quizartinib
Urea, N-[5-(1,1-dimethylethyl)-3-isoxazolyl]-N′-[4-[7-[2-(4-morpholinyl)ethoxy]imidazo[2,1-b]benzothiazol-2-yl]phenyl]-
N-[5-(1,1-Dimethylethyl)-3-isoxazolyl]-N′-[4-[7-[2-(4-morpholinyl)ethoxy]imidazo[2,1-b]benzothiazol-2-yl]phenyl]urea
N-(5-tert-Butylisoxazol-3-yl)-N′-[4-[7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
Quizartinib
AC 220
AC 010220
Identifiers:
SMILES:
CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)[nH]o1
InChI:
InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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 | 560.68 g/mol | CAS Common Chemistry |
| 560.6800000000004 g/mol | RDKit | |
| 560.220574504 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quizartinib | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=NOC(=C1)C(C)(C)C)NC=2C=CC(=CC2)C=3N=C4SC5=CC(OCCN6CCOCC6)=CC=C5N4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) | CAS Common Chemistry |
| InChI Key | InChIKey=CVWXJKQAOSCOAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Quizartinib | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 109.39 Ų | RDKit |
| LogP | 5.278400000000004 | RDKit |
| Molar Refractivity | 155.10539999999972 | RDKit |
