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

C22H17N5O — CID 134191583

IUPAC1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
SMILESCc1ccc(Oc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)cc1
InChIInChI=1S/C22H17N5O/c1-14-4-7-17(8-5-14)28-22-18-9-6-16(13-15(18)10-12-24-22)25-21-20-19(26-27-21)3-2-11-23-20/h2-13H,1H3,(H2,25,26,27)
InChIKeyYOAJUBRNXMRVCJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP5.35
Rot. Bonds4

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

1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine (PubChem CID 134191583) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
PubChem CID134191583
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
SMILESCc1ccc(Oc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)cc1
InChIInChI=1S/C22H17N5O/c1-14-4-7-17(8-5-14)28-22-18-9-6-16(13-15(18)10-12-24-22)25-21-20-19(26-27-21)3-2-11-23-20/h2-13H,1H3,(H2,25,26,27)
InChIKeyYOAJUBRNXMRVCJ-UHFFFAOYSA-N
XLogP5.35
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine (CID 134191583) is 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine is Cc1ccc(Oc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)cc1.
What is the InChIKey of 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
The InChIKey is YOAJUBRNXMRVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-14-4-7-17(8-5-14)28-22-18-9-6-16(13-15(18)10-12-24-22)25-21-20-19(26-27-21)3-2-11-23-20/h2-13H,1H3,(H2,25,26,27).
What are the key properties of 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine has a molecular weight of 367.41 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 134191583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).