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Linsitinib
CAS: 867160-71-2 | C26H23N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
867160-71-2
Molecular Formula:
C26H23N5O
Molecular Mass:
421.50 g/mol
Names and Synonyms:
Linsitinib
Cyclobutanol, 3-[8-amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-, cis-
cis-3-[8-Amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol
OSI 906
Linsitinib
OSI 906AA
Identifiers:
SMILES:
C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(=N)[nH]ccn32)C1
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+
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 | 421.50 g/mol | CAS Common Chemistry |
| 421.50400000000013 g/mol | RDKit | |
| 421.1902603560001 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 |
| 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 |
| Molar Refractivity | 124.16920000000003 | RDKit |
