1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine

C20H19N5O2 — CID 147035149

IUPAC1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
SMILESC[C@@H]1C[C@H](Oc2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CO1
InChIInChI=1S/C20H19N5O2/c1-12-9-15(11-26-12)27-20-16-5-4-14(10-13(16)6-8-22-20)23-19-17-3-2-7-21-18(17)24-25-19/h2-8,10,12,15H,9,11H2,1H3,(H2,21,23,24,25)/t12-,15+/m1/s1
InChIKeyAYIUYCXJZJMMLN-DOMZBBRYSA-N
MW361.41 g/mol
LogP3.81
Rot. Bonds4

About 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine

1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine (PubChem CID 147035149) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
PubChem CID147035149
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
SMILESC[C@@H]1C[C@H](Oc2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CO1
InChIInChI=1S/C20H19N5O2/c1-12-9-15(11-26-12)27-20-16-5-4-14(10-13(16)6-8-22-20)23-19-17-3-2-7-21-18(17)24-25-19/h2-8,10,12,15H,9,11H2,1H3,(H2,21,23,24,25)/t12-,15+/m1/s1
InChIKeyAYIUYCXJZJMMLN-DOMZBBRYSA-N
XLogP3.81
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine (CID 147035149) is 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine is C[C@@H]1C[C@H](Oc2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CO1.
What is the InChIKey of 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The InChIKey is AYIUYCXJZJMMLN-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-9-15(11-26-12)27-20-16-5-4-14(10-13(16)6-8-22-20)23-19-17-3-2-7-21-18(17)24-25-19/h2-8,10,12,15H,9,11H2,1H3,(H2,21,23,24,25)/t12-,15+/m1/s1.
What are the key properties of 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine has a molecular weight of 361.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-methyloxolan-3-yl]oxy-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 147035149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).