1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine

C20H20N6O2 — CID 149097795

IUPAC1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(OCC2CCOCC2)n1
InChIInChI=1S/C20H20N6O2/c1-2-16-14(3-6-23-20(16)28-12-13-4-9-27-10-5-13)11-15(1)24-19-17-18(25-26-19)22-8-7-21-17/h1-3,6-8,11,13H,4-5,9-10,12H2,(H2,22,24,25,26)
InChIKeyQTYJXMGPQPRDBM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.45
Rot. Bonds5

About 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine

1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (PubChem CID 149097795) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
PubChem CID149097795
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(OCC2CCOCC2)n1
InChIInChI=1S/C20H20N6O2/c1-2-16-14(3-6-23-20(16)28-12-13-4-9-27-10-5-13)11-15(1)24-19-17-18(25-26-19)22-8-7-21-17/h1-3,6-8,11,13H,4-5,9-10,12H2,(H2,22,24,25,26)
InChIKeyQTYJXMGPQPRDBM-UHFFFAOYSA-N
XLogP3.45
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (CID 149097795) is 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is c1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(OCC2CCOCC2)n1.
What is the InChIKey of 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The InChIKey is QTYJXMGPQPRDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-2-16-14(3-6-23-20(16)28-12-13-4-9-27-10-5-13)11-15(1)24-19-17-18(25-26-19)22-8-7-21-17/h1-3,6-8,11,13H,4-5,9-10,12H2,(H2,22,24,25,26).
What are the key properties of 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine has a molecular weight of 376.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 149097795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).