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Molecule
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
Identifiers
CAS Registry Number
1201438-56-3
SMILES
C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChI Key
SJVQHLPISAIATJ-ZDUSSCGKSA-N
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
Names and Synonyms
- Ipi 145 Common Name
- 1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]- Synonym
- 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone Synonym
- IPI 145 Synonym
- INK 1197 Synonym
- Duvelisib Synonym
- Copiktra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.87 g/mol | CAS Common Chemistry |
| 416.8720000000002 g/mol | RDKit | |
| 416.872 g/mol | RDKit | |
| 417.877 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 88.49000000000001 Ų | RDKit |
| 88.49 Ų | RDKit | |
| 90.18 Ų | chempirical lib | |
| LogP | 4.483500000000002 | RDKit |
| 4.4835 | RDKit | |
| Molar Refractivity | 118.27640000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 416.11523684400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
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MW = 416.87 g/mol. Edit any field — others recompute live.
