8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H24N6O2 — CID 58008982

IUPAC8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCOCC3)c(=O)c12
InChIInChI=1S/C22H24N6O2/c1-13-4-3-5-15-10-17(28(22(29)18(13)15)16-6-8-30-9-7-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21/h3-5,10-12,14,16H,6-9H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyRVCWJSKUGLHUEL-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.50
Rot. Bonds4

About 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 58008982) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID58008982
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCOCC3)c(=O)c12
InChIInChI=1S/C22H24N6O2/c1-13-4-3-5-15-10-17(28(22(29)18(13)15)16-6-8-30-9-7-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21/h3-5,10-12,14,16H,6-9H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyRVCWJSKUGLHUEL-UHFFFAOYSA-N
XLogP3.50
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 161406452
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 90131012
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615572
3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 77436721
2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 162071163
2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 157162289
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 58008982) is 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCOCC3)c(=O)c12.
What is the InChIKey of 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is RVCWJSKUGLHUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13-4-3-5-15-10-17(28(22(29)18(13)15)16-6-8-30-9-7-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21/h3-5,10-12,14,16H,6-9H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 404.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 58008982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).