1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine

C19H17N7O — CID 163407761

IUPAC1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(N2CC3CC2CO3)n1
InChIInChI=1S/C19H17N7O/c1-2-15-11(3-4-22-19(15)26-9-14-8-13(26)10-27-14)7-12(1)23-18-16-17(24-25-18)21-6-5-20-16/h1-7,13-14H,8-10H2,(H2,21,23,24,25)
InChIKeyMARWROSHIBWUIP-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.62
Rot. Bonds3

About 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (PubChem CID 163407761) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
PubChem CID163407761
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(N2CC3CC2CO3)n1
InChIInChI=1S/C19H17N7O/c1-2-15-11(3-4-22-19(15)26-9-14-8-13(26)10-27-14)7-12(1)23-18-16-17(24-25-18)21-6-5-20-16/h1-7,13-14H,8-10H2,(H2,21,23,24,25)
InChIKeyMARWROSHIBWUIP-UHFFFAOYSA-N
XLogP2.62
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine (CID 163407761) is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is c1cc2cc(Nc3[nH]nc4nccnc34)ccc2c(N2CC3CC2CO3)n1.
What is the InChIKey of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
The InChIKey is MARWROSHIBWUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-2-15-11(3-4-22-19(15)26-9-14-8-13(26)10-27-14)7-12(1)23-18-16-17(24-25-18)21-6-5-20-16/h1-7,13-14H,8-10H2,(H2,21,23,24,25).
What are the key properties of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine?
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine has a molecular weight of 359.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 163407761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).