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

C21H21N5O2S — CID 59535221

IUPAC4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H21N5O2S/c1-29(27,28)26-8-4-18(5-9-26)25-21-12-17(10-16-2-6-23-14-20(16)21)15-3-7-24-19(11-15)13-22/h2-3,6-7,10-12,14,18,25H,4-5,8-9H2,1H3
InChIKeyCIWMBOILYFOJIX-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.00
Rot. Bonds4

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

4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 59535221) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
PubChem CID59535221
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H21N5O2S/c1-29(27,28)26-8-4-18(5-9-26)25-21-12-17(10-16-2-6-23-14-20(16)21)15-3-7-24-19(11-15)13-22/h2-3,6-7,10-12,14,18,25H,4-5,8-9H2,1H3
InChIKeyCIWMBOILYFOJIX-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 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (CID 59535221) is 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is CS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is CIWMBOILYFOJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-29(27,28)26-8-4-18(5-9-26)25-21-12-17(10-16-2-6-23-14-20(16)21)15-3-7-24-19(11-15)13-22/h2-3,6-7,10-12,14,18,25H,4-5,8-9H2,1H3.
What are the key properties of 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
4-[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 4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 59535221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).