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

C20H19N5O2 — CID 146853432

IUPAC1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
SMILESc1cnc2n[nH]c(Nc3ccc4c(OCC5CCOC5)nccc4c3)c2c1
InChIInChI=1S/C20H19N5O2/c1-2-17-18(21-7-1)24-25-19(17)23-15-3-4-16-14(10-15)5-8-22-20(16)27-12-13-6-9-26-11-13/h1-5,7-8,10,13H,6,9,11-12H2,(H2,21,23,24,25)
InChIKeySJCSAMMCABPJSM-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.66
Rot. Bonds5

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

1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine (PubChem CID 146853432) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
PubChem CID146853432
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
SMILESc1cnc2n[nH]c(Nc3ccc4c(OCC5CCOC5)nccc4c3)c2c1
InChIInChI=1S/C20H19N5O2/c1-2-17-18(21-7-1)24-25-19(17)23-15-3-4-16-14(10-15)5-8-22-20(16)27-12-13-6-9-26-11-13/h1-5,7-8,10,13H,6,9,11-12H2,(H2,21,23,24,25)
InChIKeySJCSAMMCABPJSM-UHFFFAOYSA-N
XLogP3.66
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine (CID 146853432) is 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine is c1cnc2n[nH]c(Nc3ccc4c(OCC5CCOC5)nccc4c3)c2c1.
What is the InChIKey of 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The InChIKey is SJCSAMMCABPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-2-17-18(21-7-1)24-25-19(17)23-15-3-4-16-14(10-15)5-8-22-20(16)27-12-13-6-9-26-11-13/h1-5,7-8,10,13H,6,9,11-12H2,(H2,21,23,24,25).
What are the key properties of 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine has a molecular weight of 361.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethoxy)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 146853432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).