6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C25H32N4O2S — CID 86281496

IUPAC6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1CN(c2nc(SCCc3ccc(N)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
InChIInChI=1S/C25H32N4O2S/c1-16-13-29(14-17(2)31-16)23-22-15-30-25(3,4)11-20(22)21(12-26)24(28-23)32-10-9-18-5-7-19(27)8-6-18/h5-8,16-17H,9-11,13-15,27H2,1-4H3
InChIKeyUYFJLIRLYQEVDP-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.34
Rot. Bonds5

About 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281496) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281496
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1CN(c2nc(SCCc3ccc(N)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
InChIInChI=1S/C25H32N4O2S/c1-16-13-29(14-17(2)31-16)23-22-15-30-25(3,4)11-20(22)21(12-26)24(28-23)32-10-9-18-5-7-19(27)8-6-18/h5-8,16-17H,9-11,13-15,27H2,1-4H3
InChIKeyUYFJLIRLYQEVDP-UHFFFAOYSA-N
XLogP4.34
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281496) is 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1CN(c2nc(SCCc3ccc(N)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1.
What is the InChIKey of 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is UYFJLIRLYQEVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-16-13-29(14-17(2)31-16)23-22-15-30-25(3,4)11-20(22)21(12-26)24(28-23)32-10-9-18-5-7-19(27)8-6-18/h5-8,16-17H,9-11,13-15,27H2,1-4H3.
What are the key properties of 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 452.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminophenyl)ethylsulfanyl]-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).