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

C22H24BrCl3N6 — CID 67521182

IUPAC3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2c(Br)cccc2cn1
InChIInChI=1S/C22H21BrN6.3ClH/c23-20-3-1-2-14-10-26-21(9-18(14)20)19-8-15(11-27-22(19)24)16-12-28-29(13-16)17-4-6-25-7-5-17;;;/h1-3,8-13,17,25H,4-7H2,(H2,24,27);3*1H
InChIKeyKIKKQIHXLUQAID-UHFFFAOYSA-N
MW558.74 g/mol
LogP5.69
Rot. Bonds3

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

3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride (PubChem CID 67521182) has the molecular formula C22H24BrCl3N6 and a molecular weight of 558.74 g/mol. Its IUPAC name is 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride.

Molecular Properties

Compound Name3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
PubChem CID67521182
Molecular FormulaC22H24BrCl3N6
Molecular Weight558.74 g/mol
Exact Mass556.03
IUPAC Name3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2c(Br)cccc2cn1
InChIInChI=1S/C22H21BrN6.3ClH/c23-20-3-1-2-14-10-26-21(9-18(14)20)19-8-15(11-27-22(19)24)16-12-28-29(13-16)17-4-6-25-7-5-17;;;/h1-3,8-13,17,25H,4-7H2,(H2,24,27);3*1H
InChIKeyKIKKQIHXLUQAID-UHFFFAOYSA-N
XLogP5.69
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The IUPAC name of 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride (CID 67521182) is 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride.
What is the SMILES notation for 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The canonical SMILES for 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride is Cl.Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1cc2c(Br)cccc2cn1.
What is the InChIKey of 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The InChIKey is KIKKQIHXLUQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6.3ClH/c23-20-3-1-2-14-10-26-21(9-18(14)20)19-8-15(11-27-22(19)24)16-12-28-29(13-16)17-4-6-25-7-5-17;;;/h1-3,8-13,17,25H,4-7H2,(H2,24,27);3*1H.
What are the key properties of 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride?
3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride has a molecular weight of 558.74 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromoisoquinolin-3-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride is sourced from PubChem (CID 67521182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).