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

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

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Related Compounds

TGFbetaRI-IN-3
CID 162640856
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164619096
N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625072
N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625701
N-(1-ethylpiperidin-3-yl)benzo[g]quinolin-4-amine
CID 182807
N-(1-ethyl-4-piperidinyl)benzo[g]quinolin-4-amine
CID 9926533
N-[3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]phenyl]methanesulfonamide
CID 66829372
N-[3-(4-methylpiperazin-1-yl)propyl]benzo[g]quinolin-4-amine
CID 181831
N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
CID 11742533
N'-(7-pyridin-4-ylisoquinolin-5-yl)ethane-1,2-diamine
CID 25113026
N-hexyl-1,8-diphenylquinolin-1-ium-4-amine;methanesulfonate
CID 44299038
7-{[(Methylsulfonyl)(1-pyridin-4-ylpiperidin-4-yl)-amino]methyl}naphthalene-2-carboximidamide
CID 44429068

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).