Back to Search
Ipi 145
CAS: 1201438-56-3 | C22H17ClN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1201438-56-3
Molecular Formula:
C22H17ClN6O
Molecular Mass:
416.87 g/mol
Names and Synonyms:
Ipi 145
1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-
8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone
IPI 145
INK 1197
Duvelisib
Copiktra
Identifiers:
SMILES:
C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChI:
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
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 | 416.87 g/mol | CAS Common Chemistry |
| 416.8720000000002 g/mol | RDKit | |
| 416.11523684400004 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(Cl)=CC=CC2C=C(N1C=3C=CC=CC3)C(NC4=NC=NC=5N=CNC54)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJVQHLPISAIATJ-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | IPI 145 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 88.49000000000001 Ų | RDKit |
| LogP | 4.483500000000002 | RDKit |
| Molar Refractivity | 118.27640000000001 | RDKit |
