3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C25H20N8O — CID 139508728

About 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508728) has the molecular formula C25H20N8O and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
• PubChem CID: 139508728
• Molecular Formula: C25H20N8O
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.18
• IUPAC Name: 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
• SMILES: COc1cc(-c2c(-c3cccc(C#N)c3)nc(N)n3nc(Cc4ccccn4)nc23)cc(C)n1
• InChI: InChI=1S/C25H20N8O/c1-15-10-18(12-21(29-15)34-2)22-23(17-7-5-6-16(11-17)14-26)31-25(27)33-24(22)30-20(32-33)13-19-8-3-4-9-28-19/h3-12H,13H2,1-2H3,(H2,27,31)
• InChIKey: KOTRBKQRHIWPEW-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 127.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508728) is 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is COc1cc(-c2c(-c3cccc(C#N)c3)nc(N)n3nc(Cc4ccccn4)nc23)cc(C)n1.

What is the InChIKey of 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

The InChIKey is KOTRBKQRHIWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O/c1-15-10-18(12-21(29-15)34-2)22-23(17-7-5-6-16(11-17)14-26)31-25(27)33-24(22)30-20(32-33)13-19-8-3-4-9-28-19/h3-12H,13H2,1-2H3,(H2,27,31).

What are the key properties of 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 448.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).