6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C20H21FN4O2S — CID 59534755

IUPAC6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C20H21FN4O2S/c1-28(26,27)25-8-4-17(5-9-25)24-19-11-16(14-3-7-23-20(21)12-14)10-15-2-6-22-13-18(15)19/h2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3
InChIKeyKYLLXQVILNVUBI-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.27
Rot. Bonds4

About 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534755) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534755
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C20H21FN4O2S/c1-28(26,27)25-8-4-17(5-9-25)24-19-11-16(14-3-7-23-20(21)12-14)10-15-2-6-22-13-18(15)19/h2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3
InChIKeyKYLLXQVILNVUBI-UHFFFAOYSA-N
XLogP3.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534755) is 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(F)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is KYLLXQVILNVUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-28(26,27)25-8-4-17(5-9-25)24-19-11-16(14-3-7-23-20(21)12-14)10-15-2-6-22-13-18(15)19/h2-3,6-7,10-13,17,24H,4-5,8-9H2,1H3.
What are the key properties of 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 400.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).