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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Vinyl-3-pyridinecarbonitrile, 40
CID 44251776
5-Vinyl-3-pyridinecarbonitrile, 24
CID 44473016
Pf-06260414
CID 76071881
Ethenyl-4-phenylamino-3-quinolinecarbonitrile 6c
CID 5330487
5-Vinyl-3-pyridinecarbonitrile, 46
CID 44473027
N-(1-ethyl-4-piperidinyl)benzo[g]quinolin-4-amine
CID 9926533
4-(4-methyl-1H-indol-5-ylamino)-5-(4-((4-methylpiperazin-1-ylsulfonyl)methyl)styryl)nicotinonitrile
CID 46879734
4-(4-methyl-1H-indol-5-ylamino)-5-(3-((4-methylpiperazin-1-ylsulfonyl)methyl)styryl)nicotinonitrile
CID 46879735
6-methyl-4-(4-methyl-1H-indol-5-ylamino)-5-(3-((4-methylpiperazin-1-ylsulfonyl)methyl)styryl)nicotinonitrile
CID 46879778
(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methyl-N-(1-methylpiperidin-4-yl)piperidine-1-carboxamide
CID 134237255
N-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]methanesulfonamide
CID 137649613
N-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]-2-methylpropane-1-sulfonamide
CID 137653298

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).