| CAS Number | 1261590-48-0 |
| Catalog Number | AG009CMD |
| Chemical Name | Duvelisib R-Enantiomer |
| IUPAC Name | 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one |
| 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) |
| InChI Key | SJVQHLPISAIATJ-UHFFFAOYSA-N |
| MDL Number | MFCD30187518 |
| Molecular Formula | C22H17ClN6O |
| Molecular Weight | 416.8630 |
| SMILES | ClC1C=CC=C2C=C(N(C3C=CC=CC=3)C(=O)C=12)[C@@H](C)NC1C2N=CNC=2N=CN=1 |
| Synonyms | Duvelisib R-Enantiomer,
1261590-48-0,
AK145604,
Duvelisib, INK-1197,
SCHEMBL153544,
CHEMBL3969872,
SCHEMBL19457406,
SCHEMBL20580106,
HMS3652L16,
AKOS026750296,
AKOS032947342,
NCGC00387848-03,
4CA-0653,
8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one,
3-(1-((7H-purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one,
Duvelisib,
IPI-145,
1201438-56-3,
(S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one,
|
| Complexity | 668 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 416.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 416.869g/mol |
| Monoisotopic Mass | 416.115g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 86.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number