3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride

C22H23Cl5N6 — CID 68785983

IUPAC3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(Cl)cc(Cl)c2cn1
InChIInChI=1S/C22H20Cl2N6.3ClH/c23-15-5-13-7-20(27-10-17(13)19(24)8-15)16-6-14(9-28-22(16)25)18-11-29-30-21(18)12-1-3-26-4-2-12;;;/h5-12,26H,1-4H2,(H2,25,28)(H,29,30);3*1H
InChIKeyDAPFVBQSKNDZPW-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.31
Rot. Bonds3

About 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride

3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride (PubChem CID 68785983) has the molecular formula C22H23Cl5N6 and a molecular weight of 548.73 g/mol. Its IUPAC name is 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride.

Molecular Properties

Compound Name3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride
PubChem CID68785983
Molecular FormulaC22H23Cl5N6
Molecular Weight548.73 g/mol
Exact Mass546.04
IUPAC Name3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cc(Cl)cc(Cl)c2cn1
InChIInChI=1S/C22H20Cl2N6.3ClH/c23-15-5-13-7-20(27-10-17(13)19(24)8-15)16-6-14(9-28-22(16)25)18-11-29-30-21(18)12-1-3-26-4-2-12;;;/h5-12,26H,1-4H2,(H2,25,28)(H,29,30);3*1H
InChIKeyDAPFVBQSKNDZPW-UHFFFAOYSA-N
XLogP6.31
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The IUPAC name of 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride (CID 68785983) is 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride.
What is the SMILES notation for 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The canonical SMILES for 3-(6,8-dichloroisoquinolin-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(Cl)cc(Cl)c2cn1.
What is the InChIKey of 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?
The InChIKey is DAPFVBQSKNDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6.3ClH/c23-15-5-13-7-20(27-10-17(13)19(24)8-15)16-6-14(9-28-22(16)25)18-11-29-30-21(18)12-1-3-26-4-2-12;;;/h5-12,26H,1-4H2,(H2,25,28)(H,29,30);3*1H.
What are the key properties of 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride?
3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride has a molecular weight of 548.73 g/mol, XLogP of 6.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;trihydrochloride is sourced from PubChem (CID 68785983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).