3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile

C26H26N8 — CID 135272942

About 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile

3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 135272942) has the molecular formula C26H26N8 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
• PubChem CID: 135272942
• Molecular Formula: C26H26N8
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.23
• IUPAC Name: 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
• SMILES: CC(C)(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CC4)n3)nn2)n1
• InChI: InChI=1S/C26H26N8/c1-26(2,3)24-9-5-8-20(28-24)15-34-16-23(32-33-34)22-13-21(18-7-4-6-17(12-18)14-27)30-25(31-22)29-19-10-11-19/h4-9,12-13,16,19H,10-11,15H2,1-3H3,(H,29,30,31)
• InChIKey: WNXFHTUXHHQTAH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 105.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile (CID 135272942) is 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile is CC(C)(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CC4)n3)nn2)n1.

What is the InChIKey of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile?

The InChIKey is WNXFHTUXHHQTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8/c1-26(2,3)24-9-5-8-20(28-24)15-34-16-23(32-33-34)22-13-21(18-7-4-6-17(12-18)14-27)30-25(31-22)29-19-10-11-19/h4-9,12-13,16,19H,10-11,15H2,1-3H3,(H,29,30,31).

What are the key properties of 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile?

3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 450.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135272942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).