4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C28H32FN7O — CID 123915710

About 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 123915710) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• PubChem CID: 123915710
• Molecular Formula: C28H32FN7O
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• SMILES: Cc1ccc(F)c(CN2CCCC(c3nnc4cc(-c5ccnc(NC6CCOCC6)n5)ccn34)C2)c1
• InChI: InChI=1S/C28H32FN7O/c1-19-4-5-24(29)22(15-19)18-35-11-2-3-21(17-35)27-34-33-26-16-20(7-12-36(26)27)25-6-10-30-28(32-25)31-23-8-13-37-14-9-23/h4-7,10,12,15-16,21,23H,2-3,8-9,11,13-14,17-18H2,1H3,(H,30,31,32)
• InChIKey: XEEAWUQIJMFKNC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 123915710) is 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Cc1ccc(F)c(CN2CCCC(c3nnc4cc(-c5ccnc(NC6CCOCC6)n5)ccn34)C2)c1.

What is the InChIKey of 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The InChIKey is XEEAWUQIJMFKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-19-4-5-24(29)22(15-19)18-35-11-2-3-21(17-35)27-34-33-26-16-20(7-12-36(26)27)25-6-10-30-28(32-25)31-23-8-13-37-14-9-23/h4-7,10,12,15-16,21,23H,2-3,8-9,11,13-14,17-18H2,1H3,(H,30,31,32).

What are the key properties of 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 123915710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).