6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile

C24H32N4O2S — CID 123535774

IUPAC6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(SCCc2cccnc2)nc(N2CC(C)OC(C)C2)c1CO
InChIInChI=1S/C24H32N4O2S/c1-16(2)10-20-21(11-25)24(31-9-7-19-6-5-8-26-12-19)27-23(22(20)15-29)28-13-17(3)30-18(4)14-28/h5-6,8,12,16-18,29H,7,9-10,13-15H2,1-4H3
InChIKeyLRQDOQMUYCVGBZ-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.99
Rot. Bonds8

About 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile

6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 123535774) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile
PubChem CID123535774
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(SCCc2cccnc2)nc(N2CC(C)OC(C)C2)c1CO
InChIInChI=1S/C24H32N4O2S/c1-16(2)10-20-21(11-25)24(31-9-7-19-6-5-8-26-12-19)27-23(22(20)15-29)28-13-17(3)30-18(4)14-28/h5-6,8,12,16-18,29H,7,9-10,13-15H2,1-4H3
InChIKeyLRQDOQMUYCVGBZ-UHFFFAOYSA-N
XLogP3.99
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile (CID 123535774) is 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile is CC(C)Cc1c(C#N)c(SCCc2cccnc2)nc(N2CC(C)OC(C)C2)c1CO.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is LRQDOQMUYCVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-16(2)10-20-21(11-25)24(31-9-7-19-6-5-8-26-12-19)27-23(22(20)15-29)28-13-17(3)30-18(4)14-28/h5-6,8,12,16-18,29H,7,9-10,13-15H2,1-4H3.
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile?
6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 440.61 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-4-(2-methylpropyl)-2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 123535774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).