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

C21H22N6O — CID 58008918

IUPAC2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCC3)c(=O)c12
InChIInChI=1S/C21H22N6O/c1-12-5-3-6-14-9-16(27(15-7-4-8-15)21(28)17(12)14)13(2)26-20-18-19(23-10-22-18)24-11-25-20/h3,5-6,9-11,13,15H,4,7-8H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyOVBKKAQIDXMNIF-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.87
Rot. Bonds4

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

2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 58008918) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID58008918
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCC3)c(=O)c12
InChIInChI=1S/C21H22N6O/c1-12-5-3-6-14-9-16(27(15-7-4-8-15)21(28)17(12)14)13(2)26-20-18-19(23-10-22-18)24-11-25-20/h3,5-6,9-11,13,15H,4,7-8H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyOVBKKAQIDXMNIF-UHFFFAOYSA-N
XLogP3.87
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 58008918) is 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCC3)c(=O)c12.
What is the InChIKey of 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is OVBKKAQIDXMNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-12-5-3-6-14-9-16(27(15-7-4-8-15)21(28)17(12)14)13(2)26-20-18-19(23-10-22-18)24-11-25-20/h3,5-6,9-11,13,15H,4,7-8H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 374.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 58008918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).