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

C18H18N6O2 — CID 147222130

IUPAC1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESCO[C@H](C)COc1nccc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C18H18N6O2/c1-11(25-2)10-26-18-14-4-3-13(9-12(14)5-6-21-18)22-17-15-16(23-24-17)20-8-7-19-15/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)/t11-/m1/s1
InChIKeyCHHBHIRWLLUCLE-LLVKDONJSA-N
MW350.38 g/mol
LogP3.06
Rot. Bonds6

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

1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (PubChem CID 147222130) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
PubChem CID147222130
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESCO[C@H](C)COc1nccc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C18H18N6O2/c1-11(25-2)10-26-18-14-4-3-13(9-12(14)5-6-21-18)22-17-15-16(23-24-17)20-8-7-19-15/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)/t11-/m1/s1
InChIKeyCHHBHIRWLLUCLE-LLVKDONJSA-N
XLogP3.06
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (CID 147222130) is 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is CO[C@H](C)COc1nccc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The InChIKey is CHHBHIRWLLUCLE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11(25-2)10-26-18-14-4-3-13(9-12(14)5-6-21-18)22-17-15-16(23-24-17)20-8-7-19-15/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine has a molecular weight of 350.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methoxypropoxy]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 147222130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).