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Molecule
Linsitinib
CAS: 867160-71-2 · C26H23N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 867160-71-2
- Molecular Formula
- C26H23N5O
- Molecular Mass
- 421.50 g/mol
Identifiers
CAS Registry Number
867160-71-2
SMILES
C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(=N)[nH]ccn32)C1
InChI Key
PKCDDUHJAFVJJB-VLZXCDOPNA-N
InChI
InChI=1/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+
Names and Synonyms
- Linsitinib Common Name
- Cyclobutanol, 3-[8-amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-, cis- Synonym
- cis-3-[8-Amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol Synonym
- OSI 906 Synonym
- Linsitinib Synonym
- OSI 906AA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.50 g/mol | CAS Common Chemistry |
| 421.50400000000013 g/mol | RDKit | |
| 421.504 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Linsitinib | CAS Common Chemistry |
| Canonical SMILES | OC1(C)CC(C2=NC(C=3C=CC=4C=CC(=NC4C3)C5=CC=CC=C5)=C6C(=NC=CN26)N)C1 | CAS Common Chemistry |
| InChI | InChI=1/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+ | CAS Common Chemistry |
| InChI Key | InChIKey=PKCDDUHJAFVJJB-VLZXCDOPNA-N | CAS Common Chemistry |
| Name | Linsitinib | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 90.06 Ų | RDKit |
| LogP | 4.652470000000004 | RDKit |
| 4.6525 | RDKit | |
| Molar Refractivity | 124.16920000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 421.1902603560001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 421.50 g/mol. Edit any field — others recompute live.
