N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine

C22H25FN4O2S — CID 59534728

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C)c3F)cc3ccncc23)CC1
InChIInChI=1S/C22H25FN4O2S/c1-3-30(28,29)27-8-5-18(6-9-27)26-21-11-17(10-16-4-7-24-13-19(16)21)20-14-25-12-15(2)22(20)23/h4,7,10-14,18,26H,3,5-6,8-9H2,1-2H3
InChIKeyVZOPMCXYJWCIRB-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.97
Rot. Bonds5

About N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine

N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine (PubChem CID 59534728) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine
PubChem CID59534728
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C)c3F)cc3ccncc23)CC1
InChIInChI=1S/C22H25FN4O2S/c1-3-30(28,29)27-8-5-18(6-9-27)26-21-11-17(10-16-4-7-24-13-19(16)21)20-14-25-12-15(2)22(20)23/h4,7,10-14,18,26H,3,5-6,8-9H2,1-2H3
InChIKeyVZOPMCXYJWCIRB-UHFFFAOYSA-N
XLogP3.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine (CID 59534728) is N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cncc(C)c3F)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine?
The InChIKey is VZOPMCXYJWCIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-3-30(28,29)27-8-5-18(6-9-27)26-21-11-17(10-16-4-7-24-13-19(16)21)20-14-25-12-15(2)22(20)23/h4,7,10-14,18,26H,3,5-6,8-9H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine has a molecular weight of 428.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine is sourced from PubChem (CID 59534728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).