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

C18H16N6O2 — CID 134499153

IUPAC1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(O[C@@H]2CCOC2)n1
InChIInChI=1S/C18H16N6O2/c1-2-14-11(3-5-21-18(14)26-13-4-8-25-10-13)9-12(1)22-17-15-16(23-24-17)20-7-6-19-15/h1-3,5-7,9,13H,4,8,10H2,(H2,20,22,23,24)/t13-/m1/s1
InChIKeyAIHSNTZIXDEPED-CYBMUJFWSA-N
MW348.37 g/mol
LogP2.81
Rot. Bonds4

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

1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (PubChem CID 134499153) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
PubChem CID134499153
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(O[C@@H]2CCOC2)n1
InChIInChI=1S/C18H16N6O2/c1-2-14-11(3-5-21-18(14)26-13-4-8-25-10-13)9-12(1)22-17-15-16(23-24-17)20-7-6-19-15/h1-3,5-7,9,13H,4,8,10H2,(H2,20,22,23,24)/t13-/m1/s1
InChIKeyAIHSNTZIXDEPED-CYBMUJFWSA-N
XLogP2.81
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (CID 134499153) is 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is c1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(O[C@@H]2CCOC2)n1.
What is the InChIKey of 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The InChIKey is AIHSNTZIXDEPED-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-2-14-11(3-5-21-18(14)26-13-4-8-25-10-13)9-12(1)22-17-15-16(23-24-17)20-7-6-19-15/h1-3,5-7,9,13H,4,8,10H2,(H2,20,22,23,24)/t13-/m1/s1.
What are the key properties of 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine has a molecular weight of 348.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-oxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 134499153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).