4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C20H15ClFN9 — CID 134204867

About 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134204867) has the molecular formula C20H15ClFN9 and a molecular weight of 435.85 g/mol. Its IUPAC name is 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 134204867
• Molecular Formula: C20H15ClFN9
• Molecular Weight: 435.85 g/mol
• Exact Mass: 435.11
• IUPAC Name: 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• SMILES: Cn1nccc1Nc1nccc(-c2cc3nnc(Cc4ccc(Cl)cc4F)n3cn2)n1
• InChI: InChI=1S/C20H15ClFN9/c1-30-17(5-7-25-30)27-20-23-6-4-15(26-20)16-10-19-29-28-18(31(19)11-24-16)8-12-2-3-13(21)9-14(12)22/h2-7,9-11H,8H2,1H3,(H,23,26,27)
• InChIKey: FGQXBUKWFPGCGV-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 98.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.85
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 134204867) is 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3nnc(Cc4ccc(Cl)cc4F)n3cn2)n1.

What is the InChIKey of 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is FGQXBUKWFPGCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN9/c1-30-17(5-7-25-30)27-20-23-6-4-15(26-20)16-10-19-29-28-18(31(19)11-24-16)8-12-2-3-13(21)9-14(12)22/h2-7,9-11H,8H2,1H3,(H,23,26,27).

What are the key properties of 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 435.85 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134204867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).