8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C21H24N6O — CID 58008849

IUPAC8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C(C)C
InChIInChI=1S/C21H24N6O/c1-5-15(26-20-18-19(23-10-22-18)24-11-25-20)16-9-14-8-6-7-13(4)17(14)21(28)27(16)12(2)3/h6-12,15H,5H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyBAYKVNCPHPGUFB-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.12
Rot. Bonds5

About 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 58008849) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID58008849
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C(C)C
InChIInChI=1S/C21H24N6O/c1-5-15(26-20-18-19(23-10-22-18)24-11-25-20)16-9-14-8-6-7-13(4)17(14)21(28)27(16)12(2)3/h6-12,15H,5H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyBAYKVNCPHPGUFB-UHFFFAOYSA-N
XLogP4.12
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 58008849) is 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C(C)C.
What is the InChIKey of 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is BAYKVNCPHPGUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-5-15(26-20-18-19(23-10-22-18)24-11-25-20)16-9-14-8-6-7-13(4)17(14)21(28)27(16)12(2)3/h6-12,15H,5H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 376.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-propan-2-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 58008849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).