3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride

C22H25Cl3N6 — CID 67520854

IUPAC3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C22H22N6.3ClH/c23-22-20(21-10-15-3-1-2-4-16(15)11-25-21)9-17(12-26-22)18-13-27-28(14-18)19-5-7-24-8-6-19;;;/h1-4,9-14,19,24H,5-8H2,(H2,23,26);3*1H
InChIKeyJADNCTYLPCKWJZ-UHFFFAOYSA-N
MW479.84 g/mol
LogP4.93
Rot. Bonds3

About 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride

3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride (PubChem CID 67520854) has the molecular formula C22H25Cl3N6 and a molecular weight of 479.84 g/mol. Its IUPAC name is 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride.

Molecular Properties

Compound Name3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
PubChem CID67520854
Molecular FormulaC22H25Cl3N6
Molecular Weight479.84 g/mol
Exact Mass478.12
IUPAC Name3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C22H22N6.3ClH/c23-22-20(21-10-15-3-1-2-4-16(15)11-25-21)9-17(12-26-22)18-13-27-28(14-18)19-5-7-24-8-6-19;;;/h1-4,9-14,19,24H,5-8H2,(H2,23,26);3*1H
InChIKeyJADNCTYLPCKWJZ-UHFFFAOYSA-N
XLogP4.93
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The IUPAC name of 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride (CID 67520854) is 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride.
What is the SMILES notation for 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The canonical SMILES for 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride is Cl.Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The InChIKey is JADNCTYLPCKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6.3ClH/c23-22-20(21-10-15-3-1-2-4-16(15)11-25-21)9-17(12-26-22)18-13-27-28(14-18)19-5-7-24-8-6-19;;;/h1-4,9-14,19,24H,5-8H2,(H2,23,26);3*1H.
What are the key properties of 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride has a molecular weight of 479.84 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride is sourced from PubChem (CID 67520854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).