4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine

C20H16ClN9 — CID 134204847

About 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine

4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134204847) has the molecular formula C20H16ClN9 and a molecular weight of 417.86 g/mol. Its IUPAC name is 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 134204847
• Molecular Formula: C20H16ClN9
• Molecular Weight: 417.86 g/mol
• Exact Mass: 417.12
• IUPAC Name: 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
• SMILES: Cc1cc(Nc2nccc(-c3ccn4c(Cc5ccc(Cl)cn5)nnc4c3)n2)n[nH]1
• InChI: InChI=1S/C20H16ClN9/c1-12-8-17(27-26-12)25-20-22-6-4-16(24-20)13-5-7-30-18(9-13)28-29-19(30)10-15-3-2-14(21)11-23-15/h2-9,11H,10H2,1H3,(H2,22,24,25,26,27)
• InChIKey: XWIFLWPGQCCOCQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.86
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (CID 134204847) is 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3ccn4c(Cc5ccc(Cl)cn5)nnc4c3)n2)n[nH]1.

What is the InChIKey of 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is XWIFLWPGQCCOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN9/c1-12-8-17(27-26-12)25-20-22-6-4-16(24-20)13-5-7-30-18(9-13)28-29-19(30)10-15-3-2-14(21)11-23-15/h2-9,11H,10H2,1H3,(H2,22,24,25,26,27).

What are the key properties of 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?

4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 417.86 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).