3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C21H24N4O2S — CID 86282569

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccccn3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C21H24N4O2S/c1-21(2)11-16-17(12-22)20(28-14-15-5-3-4-6-23-15)24-19(18(16)13-27-21)25-7-9-26-10-8-25/h3-6H,7-11,13-14H2,1-2H3
InChIKeyOFLVUSLNBVSKAG-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.33
Rot. Bonds4

About 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86282569) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86282569
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccccn3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C21H24N4O2S/c1-21(2)11-16-17(12-22)20(28-14-15-5-3-4-6-23-15)24-19(18(16)13-27-21)25-7-9-26-10-8-25/h3-6H,7-11,13-14H2,1-2H3
InChIKeyOFLVUSLNBVSKAG-UHFFFAOYSA-N
XLogP3.33
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86282569) is 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCc3ccccn3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is OFLVUSLNBVSKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-21(2)11-16-17(12-22)20(28-14-15-5-3-4-6-23-15)24-19(18(16)13-27-21)25-7-9-26-10-8-25/h3-6H,7-11,13-14H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 396.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86282569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).