3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile

C26H27N5O3S — CID 171797707

IUPAC3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
SMILESCS(=O)(=O)CC1CN(C(=O)c2cncc(N)c2)CCN1C(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C26H27N5O3S/c1-35(33,34)18-24-17-30(26(32)22-13-23(28)16-29-15-22)10-11-31(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-27/h2-9,12-13,15-16,24-25H,10-11,17-18,28H2,1H3
InChIKeyGUCZBPSQYFPRDL-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.50
Rot. Bonds6

About 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile

3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (PubChem CID 171797707) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
PubChem CID171797707
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
SMILESCS(=O)(=O)CC1CN(C(=O)c2cncc(N)c2)CCN1C(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C26H27N5O3S/c1-35(33,34)18-24-17-30(26(32)22-13-23(28)16-29-15-22)10-11-31(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-27/h2-9,12-13,15-16,24-25H,10-11,17-18,28H2,1H3
InChIKeyGUCZBPSQYFPRDL-UHFFFAOYSA-N
XLogP2.50
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The IUPAC name of 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (CID 171797707) is 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is CS(=O)(=O)CC1CN(C(=O)c2cncc(N)c2)CCN1C(c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The InChIKey is GUCZBPSQYFPRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-35(33,34)18-24-17-30(26(32)22-13-23(28)16-29-15-22)10-11-31(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-27/h2-9,12-13,15-16,24-25H,10-11,17-18,28H2,1H3.
What are the key properties of 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile has a molecular weight of 489.60 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is sourced from PubChem (CID 171797707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).