8-Chloro-2-phenyl-3-((1S)-1-((9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)amino)ethyl)isoquinolin-1(2H)-one - CAS 1350643-73-0
Catalog: |
BB062271 |
Product Name: |
8-Chloro-2-phenyl-3-((1S)-1-((9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)amino)ethyl)isoquinolin-1(2H)-one |
CAS: |
1350643-73-0 |
Synonyms: |
8-chloro-2-phenyl-3-((1S)-1-((9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)amino)ethyl)isoquinolin-1(2H)-one; 8-chloro-2-phenyl-3-(1-(9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-ylamino)ethyl)isoquinolin-1(2H)-one; 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one |
IUPAC Name: | 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one |
Molecular Weight: | 500.99 |
Molecular Formula: | C27H25ClN6O2 |
Canonical SMILES: | CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)C6CCCCO6 |
InChI: | InChI=1S/C27H25ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,22?/m0/s1 |
InChI Key: | PJQUELCFJJXYHV-LBOXEOMUSA-N |
Complexity: | 822 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 500.1727518 |
Formal Charge: | 0 |
Heavy Atom Count: | 36 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 500.1727518 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 85.2Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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