2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile

C30H28N8 — CID 162468448

About 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile

2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile (PubChem CID 162468448) has the molecular formula C30H28N8 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile
• PubChem CID: 162468448
• Molecular Formula: C30H28N8
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile
• SMILES: CC(C)CN(Cc1ccccc1)c1cc(Nc2ccccc2C#N)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C30H28N8/c1-21(2)19-38(20-22-10-4-3-5-11-22)29-17-24(32-27-15-9-6-12-23(27)18-31)16-28(33-29)25-13-7-8-14-26(25)30-34-36-37-35-30/h3-17,21H,19-20H2,1-2H3,(H,32,33)(H,34,35,36,37)
• InChIKey: DSIMZUPRMKULOF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 106.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile?

The IUPAC name of 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile (CID 162468448) is 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile.

What is the SMILES notation for 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile?

The canonical SMILES for 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile is CC(C)CN(Cc1ccccc1)c1cc(Nc2ccccc2C#N)cc(-c2ccccc2-c2nn[nH]n2)n1.

What is the InChIKey of 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile?

The InChIKey is DSIMZUPRMKULOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8/c1-21(2)19-38(20-22-10-4-3-5-11-22)29-17-24(32-27-15-9-6-12-23(27)18-31)16-28(33-29)25-13-7-8-14-26(25)30-34-36-37-35-30/h3-17,21H,19-20H2,1-2H3,(H,32,33)(H,34,35,36,37).

What are the key properties of 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile?

2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile has a molecular weight of 500.61 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 162468448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).