8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one

C22H17ClN6O — CID 78045174

IUPAC8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncc2[nH]cnc2n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClN6O/c1-13(27-22-24-11-17-20(28-22)26-12-25-17)18-10-14-6-5-9-16(23)19(14)21(30)29(18)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
InChIKeyFPZWDWSPBPKEMR-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.48
Rot. Bonds4

About 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78045174) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
PubChem CID78045174
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncc2[nH]cnc2n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClN6O/c1-13(27-22-24-11-17-20(28-22)26-12-25-17)18-10-14-6-5-9-16(23)19(14)21(30)29(18)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
InChIKeyFPZWDWSPBPKEMR-UHFFFAOYSA-N
XLogP4.48
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 160648525
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
CID 123248712
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
CID 71232957
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl-(7H-purin-2-yl)azanide
CID 144514647

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one (CID 78045174) is 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncc2[nH]cnc2n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is FPZWDWSPBPKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-13(27-22-24-11-17-20(28-22)26-12-25-17)18-10-14-6-5-9-16(23)19(14)21(30)29(18)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28).
What are the key properties of 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 416.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78045174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).