3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile

C23H25N5O2S — CID 67402421

IUPAC3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(Nc3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H25N5O2S/c1-2-31(29,30)28-10-7-19(8-11-28)27-23-14-21(13-18-6-9-25-16-22(18)23)26-20-5-3-4-17(12-20)15-24/h3-6,9,12-14,16,19,26-27H,2,7-8,10-11H2,1H3
InChIKeyWOELBNQUTNSZTM-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.08
Rot. Bonds6

About 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile

3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile (PubChem CID 67402421) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile
PubChem CID67402421
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(Nc3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H25N5O2S/c1-2-31(29,30)28-10-7-19(8-11-28)27-23-14-21(13-18-6-9-25-16-22(18)23)26-20-5-3-4-17(12-20)15-24/h3-6,9,12-14,16,19,26-27H,2,7-8,10-11H2,1H3
InChIKeyWOELBNQUTNSZTM-UHFFFAOYSA-N
XLogP4.08
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile
CID 59535054
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile
CID 59535034
N-(1-ethylsulfonylpiperidin-4-yl)-6-methoxyisoquinolin-8-amine
CID 67403344
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-methylphenyl)isoquinolin-8-amine
CID 45274552
3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
CID 59534824
N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
CID 59534943
3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 59535141
N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
CID 59534915
2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
CID 67403874
4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 45275641
3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 67402215
6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534763

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile?
The IUPAC name of 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile (CID 67402421) is 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile?
The canonical SMILES for 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(Nc3cccc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile?
The InChIKey is WOELBNQUTNSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-2-31(29,30)28-10-7-19(8-11-28)27-23-14-21(13-18-6-9-25-16-22(18)23)26-20-5-3-4-17(12-20)15-24/h3-6,9,12-14,16,19,26-27H,2,7-8,10-11H2,1H3.
What are the key properties of 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile?
3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile is sourced from PubChem (CID 67402421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).