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Molecule
Alisertib
CAS: 1028486-01-2 · C27H20ClFN4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1028486-01-2
- Molecular Formula
- C27H20ClFN4O4
- Molecular Mass
- 518.93 g/mol
Identifiers
CAS Registry Number
1028486-01-2
SMILES
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChI Key
ZLHFILGSQDJULK-UHFFFAOYSA-N
InChI
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
Names and Synonyms
- Alisertib Synonym
- Benzoic acid, 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy- Synonym
- 4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid Synonym
- MLN 8237 Synonym
- Alisertib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.93 g/mol | CAS Common Chemistry |
| 518.9320000000004 g/mol | RDKit | |
| 518.932 g/mol | RDKit | |
| 518.929 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alisertib | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1OC)NC=2N=CC3=C(N2)C=4C=CC(Cl)=CC4C(=NC3)C=5C(F)=CC=CC5OC | CAS Common Chemistry |
| InChI | InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLHFILGSQDJULK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Alisertib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.92999999999999 Ų | RDKit |
| 105.93 Ų | RDKit | |
| 104.87 Ų | chempirical lib | |
| LogP | 5.746100000000004 | RDKit |
| 5.7461 | RDKit | |
| Molar Refractivity | 138.00899999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 518.1157110199999 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 = 518.93 g/mol. Edit any field — others recompute live.
