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

C23H27N7O — CID 58009039

IUPAC8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCC3)c(=O)c12
InChIInChI=1S/C23H27N7O/c1-15-6-5-7-17-12-18(16(2)28-22-20-21(25-13-24-20)26-14-27-22)30(23(31)19(15)17)11-10-29-8-3-4-9-29/h5-7,12-14,16H,3-4,8-11H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyZWKUHBIHXNJQKQ-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.25
Rot. Bonds6

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

8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one (PubChem CID 58009039) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
PubChem CID58009039
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCC3)c(=O)c12
InChIInChI=1S/C23H27N7O/c1-15-6-5-7-17-12-18(16(2)28-22-20-21(25-13-24-20)26-14-27-22)30(23(31)19(15)17)11-10-29-8-3-4-9-29/h5-7,12-14,16H,3-4,8-11H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyZWKUHBIHXNJQKQ-UHFFFAOYSA-N
XLogP3.25
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
The IUPAC name of 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one (CID 58009039) is 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one.
What is the SMILES notation for 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
The canonical SMILES for 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCC3)c(=O)c12.
What is the InChIKey of 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
The InChIKey is ZWKUHBIHXNJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15-6-5-7-17-12-18(16(2)28-22-20-21(25-13-24-20)26-14-27-22)30(23(31)19(15)17)11-10-29-8-3-4-9-29/h5-7,12-14,16H,3-4,8-11H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one has a molecular weight of 417.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one is sourced from PubChem (CID 58009039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).