4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C21H24N8 — CID 118217044

About 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118217044) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 118217044
• Molecular Formula: C21H24N8
• Molecular Weight: 388.48 g/mol
• Exact Mass: 388.21
• IUPAC Name: 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• SMILES: Cn1nccc1Nc1nccc(-c2ccn3c(CC4CCCCC4)nnc3c2)n1
• InChI: InChI=1S/C21H24N8/c1-28-18(8-11-23-28)25-21-22-10-7-17(24-21)16-9-12-29-19(26-27-20(29)14-16)13-15-5-3-2-4-6-15/h7-12,14-15H,2-6,13H2,1H3,(H,22,24,25)
• InChIKey: KOCAGSMBDOODRH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 85.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118217044) is 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(CC4CCCCC4)nnc3c2)n1.

What is the InChIKey of 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is KOCAGSMBDOODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-28-18(8-11-23-28)25-21-22-10-7-17(24-21)16-9-12-29-19(26-27-20(29)14-16)13-15-5-3-2-4-6-15/h7-12,14-15H,2-6,13H2,1H3,(H,22,24,25).

What are the key properties of 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 388.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118217044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).