3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

C22H21ClN6 — CID 68785884

IUPAC3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cccc(Cl)c2cn1
InChIInChI=1S/C22H21ClN6/c23-19-3-1-2-14-9-20(26-11-17(14)19)16-8-15(10-27-22(16)24)18-12-28-29-21(18)13-4-6-25-7-5-13/h1-3,8-13,25H,4-7H2,(H2,24,27)(H,28,29)
InChIKeyLVCGOVDJEGAKRA-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.39
Rot. Bonds3

About 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 68785884) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID68785884
Molecular FormulaC22H21ClN6
Molecular Weight404.91 g/mol
Exact Mass404.15
IUPAC Name3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cccc(Cl)c2cn1
InChIInChI=1S/C22H21ClN6/c23-19-3-1-2-14-9-20(26-11-17(14)19)16-8-15(10-27-22(16)24)18-12-28-29-21(18)13-4-6-25-7-5-13/h1-3,8-13,25H,4-7H2,(H2,24,27)(H,28,29)
InChIKeyLVCGOVDJEGAKRA-UHFFFAOYSA-N
XLogP4.39
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine (CID 68785884) is 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cn[nH]c2C2CCNCC2)cc1-c1cc2cccc(Cl)c2cn1.
What is the InChIKey of 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is LVCGOVDJEGAKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6/c23-19-3-1-2-14-9-20(26-11-17(14)19)16-8-15(10-27-22(16)24)18-12-28-29-21(18)13-4-6-25-7-5-13/h1-3,8-13,25H,4-7H2,(H2,24,27)(H,28,29).
What are the key properties of 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine?
3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 404.91 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloroisoquinolin-3-yl)-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 68785884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).