3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride

C22H24BrCl3N6 — CID 68785910

About 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride

3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride (PubChem CID 68785910) has the molecular formula C22H24BrCl3N6 and a molecular weight of 558.74 g/mol. Its IUPAC name is 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride
• PubChem CID: 68785910
• Molecular Formula: C22H24BrCl3N6
• Molecular Weight: 558.74 g/mol
• Exact Mass: 556.03
• IUPAC Name: 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride
• SMILES: Cl.Cl.Cl.Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(Br)ccc2cn1
• InChI: InChI=1S/C22H21BrN6.3ClH/c23-17-2-1-14-10-26-20(9-15(14)7-17)18-8-16(11-27-22(18)24)19-12-28-29-21(19)13-3-5-25-6-4-13;;;/h1-2,7-13,25H,3-6H2,(H2,24,27)(H,28,29);3*1H
• InChIKey: RDUDFEAFKJLOKF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?

The IUPAC name of 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride (CID 68785910) is 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride.

What is the SMILES notation for 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?

The canonical SMILES for 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride is Cl.Cl.Cl.Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(Br)ccc2cn1.

What is the InChIKey of 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?

The InChIKey is RDUDFEAFKJLOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6.3ClH/c23-17-2-1-14-10-26-20(9-15(14)7-17)18-8-16(11-27-22(18)24)19-12-28-29-21(19)13-3-5-25-6-4-13;;;/h1-2,7-13,25H,3-6H2,(H2,24,27)(H,28,29);3*1H.

What are the key properties of 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?

3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride has a molecular weight of 558.74 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromoisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride is sourced from PubChem (CID 68785910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).