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

C21H23FN4O2S — CID 59534741

IUPAC6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCc1ncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C21H23FN4O2S/c1-14-20(22)10-17(12-24-14)16-9-15-3-6-23-13-19(15)21(11-16)25-18-4-7-26(8-5-18)29(2,27)28/h3,6,9-13,18,25H,4-5,7-8H2,1-2H3
InChIKeyYCYYZWSDCVHPHQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.58
Rot. Bonds4

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

6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534741) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534741
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCc1ncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C21H23FN4O2S/c1-14-20(22)10-17(12-24-14)16-9-15-3-6-23-13-19(15)21(11-16)25-18-4-7-26(8-5-18)29(2,27)28/h3,6,9-13,18,25H,4-5,7-8H2,1-2H3
InChIKeyYCYYZWSDCVHPHQ-UHFFFAOYSA-N
XLogP3.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534741) is 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is Cc1ncc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1F.
What is the InChIKey of 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is YCYYZWSDCVHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-14-20(22)10-17(12-24-14)16-9-15-3-6-23-13-19(15)21(11-16)25-18-4-7-26(8-5-18)29(2,27)28/h3,6,9-13,18,25H,4-5,7-8H2,1-2H3.
What are the key properties of 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 414.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).