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

C20H20N6O2 — CID 134191652

IUPAC1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(OCC2CCCCO2)n1
InChIInChI=1S/C20H20N6O2/c1-2-10-27-15(3-1)12-28-20-16-5-4-14(11-13(16)6-7-23-20)24-19-17-18(25-26-19)22-9-8-21-17/h4-9,11,15H,1-3,10,12H2,(H2,22,24,25,26)
InChIKeyQTMISHUPJBRYMM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.59
Rot. Bonds5

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

1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (PubChem CID 134191652) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
PubChem CID134191652
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(OCC2CCCCO2)n1
InChIInChI=1S/C20H20N6O2/c1-2-10-27-15(3-1)12-28-20-16-5-4-14(11-13(16)6-7-23-20)24-19-17-18(25-26-19)22-9-8-21-17/h4-9,11,15H,1-3,10,12H2,(H2,22,24,25,26)
InChIKeyQTMISHUPJBRYMM-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (CID 134191652) is 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is c1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(OCC2CCCCO2)n1.
What is the InChIKey of 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The InChIKey is QTMISHUPJBRYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-2-10-27-15(3-1)12-28-20-16-5-4-14(11-13(16)6-7-23-20)24-19-17-18(25-26-19)22-9-8-21-17/h4-9,11,15H,1-3,10,12H2,(H2,22,24,25,26).
What are the key properties of 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine has a molecular weight of 376.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 134191652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).