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Molecule
Sapitinib
CAS: 848942-61-0 · C23H25ClFN5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 848942-61-0
- Molecular Formula
- C23H25ClFN5O3
- Molecular Mass
- 473.94 g/mol
Identifiers
CAS Registry Number
848942-61-0
SMILES
CN=C(O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChI Key
DFJSJLGUIXFDJP-UHFFFAOYSA-N
InChI
InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
Names and Synonyms
- Sapitinib Common Name
- 1-Piperidineacetamide, 4-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-N-methyl- Synonym
- 4-[[4-[(3-Chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-N-methyl-1-piperidineacetamide Synonym
- 4-(3-Chloro-2-fluoroanilino)-7-methoxy-6-[[1-(N-methylcarbamoylmethyl)piperidin-4-yl]oxy]quinazoline Synonym
- AZD 8931 Synonym
- Sapitinib Synonym
- Sapatinib Synonym
- 2-[4-[4-(3-Chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.94 g/mol | CAS Common Chemistry |
| 473.9360000000002 g/mol | RDKit | |
| 473.936 g/mol | RDKit | |
| 473.933 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC)CN1CCC(OC2=CC=3C(=NC=NC3NC=4C=CC=C(Cl)C4F)C=C2OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=DFJSJLGUIXFDJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sapitinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.10000000000001 Ų | RDKit |
| 92.1 Ų | RDKit | |
| 90.81 Ų | chempirical lib | |
| LogP | 4.604000000000004 | RDKit |
| 4.604 | RDKit | |
| Molar Refractivity | 126.86050000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 473.16299556000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 473.94 g/mol. Edit any field — others recompute live.
