4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile

C27H25N9O — CID 137479234

About 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile

4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 137479234) has the molecular formula C27H25N9O and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 137479234
• Molecular Formula: C27H25N9O
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile
• SMILES: Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(c6ccc(C#N)cc6)CC5)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C27H25N9O/c1-18-30-26(37-34-18)21-4-7-23-24(15-21)32-27(31-23)33-25-14-20(8-9-29-25)17-35-10-12-36(13-11-35)22-5-2-19(16-28)3-6-22/h2-9,14-15H,10-13,17H2,1H3,(H2,29,31,32,33)
• InChIKey: KFHKPFPKHFYDGS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile (CID 137479234) is 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile is Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(c6ccc(C#N)cc6)CC5)ccn4)[nH]c3c2)n1.

What is the InChIKey of 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is KFHKPFPKHFYDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O/c1-18-30-26(37-34-18)21-4-7-23-24(15-21)32-27(31-23)33-25-14-20(8-9-29-25)17-35-10-12-36(13-11-35)22-5-2-19(16-28)3-6-22/h2-9,14-15H,10-13,17H2,1H3,(H2,29,31,32,33).

What are the key properties of 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile?

4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 491.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 137479234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).