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

C22H23N5O2S — CID 59535288

IUPAC4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H23N5O2S/c1-2-30(28,29)27-9-5-19(6-10-27)26-22-13-18(11-17-3-7-24-15-21(17)22)16-4-8-25-20(12-16)14-23/h3-4,7-8,11-13,15,19,26H,2,5-6,9-10H2,1H3
InChIKeyDISAPEGBELVVPY-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.39
Rot. Bonds5

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

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 59535288) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
PubChem CID59535288
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C22H23N5O2S/c1-2-30(28,29)27-9-5-19(6-10-27)26-22-13-18(11-17-3-7-24-15-21(17)22)16-4-8-25-20(12-16)14-23/h3-4,7-8,11-13,15,19,26H,2,5-6,9-10H2,1H3
InChIKeyDISAPEGBELVVPY-UHFFFAOYSA-N
XLogP3.39
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (CID 59535288) is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is DISAPEGBELVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-30(28,29)27-9-5-19(6-10-27)26-22-13-18(11-17-3-7-24-15-21(17)22)16-4-8-25-20(12-16)14-23/h3-4,7-8,11-13,15,19,26H,2,5-6,9-10H2,1H3.
What are the key properties of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 59535288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).