5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile

C25H35N5O2S — CID 123926793

IUPAC5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccccn3)c(C#N)c(CC(C)C)c2CO)CC1
InChIInChI=1S/C25H35N5O2S/c1-19(2)16-21-22(17-26)25(33-15-7-20-6-4-5-8-27-20)28-24(23(21)18-31)30-11-9-29(10-12-30)13-14-32-3/h4-6,8,19,31H,7,9-16,18H2,1-3H3
InChIKeyBCMVXJZXWBPKFL-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.14
Rot. Bonds11

About 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile

5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 123926793) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile
PubChem CID123926793
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccccn3)c(C#N)c(CC(C)C)c2CO)CC1
InChIInChI=1S/C25H35N5O2S/c1-19(2)16-21-22(17-26)25(33-15-7-20-6-4-5-8-27-20)28-24(23(21)18-31)30-11-9-29(10-12-30)13-14-32-3/h4-6,8,19,31H,7,9-16,18H2,1-3H3
InChIKeyBCMVXJZXWBPKFL-UHFFFAOYSA-N
XLogP3.14
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile (CID 123926793) is 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile is COCCN1CCN(c2nc(SCCc3ccccn3)c(C#N)c(CC(C)C)c2CO)CC1.
What is the InChIKey of 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is BCMVXJZXWBPKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-19(2)16-21-22(17-26)25(33-15-7-20-6-4-5-8-27-20)28-24(23(21)18-31)30-11-9-29(10-12-30)13-14-32-3/h4-6,8,19,31H,7,9-16,18H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile?
5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 469.66 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-4-(2-methylpropyl)-2-(2-pyridin-2-ylethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 123926793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).