5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile

C21H21N5O2S — CID 59535196

IUPAC5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1
InChIInChI=1S/C21H21N5O2S/c1-29(27,28)26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16/h2-4,7,10-11,13-14,18,25H,5-6,8-9H2,1H3
InChIKeyJKSZDXAPTOIGTE-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.00
Rot. Bonds4

About 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile

5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 59535196) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
PubChem CID59535196
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1
InChIInChI=1S/C21H21N5O2S/c1-29(27,28)26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16/h2-4,7,10-11,13-14,18,25H,5-6,8-9H2,1H3
InChIKeyJKSZDXAPTOIGTE-UHFFFAOYSA-N
XLogP3.00
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (CID 59535196) is 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is JKSZDXAPTOIGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-29(27,28)26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16/h2-4,7,10-11,13-14,18,25H,5-6,8-9H2,1H3.
What are the key properties of 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 59535196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).