1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone

C24H28N8O2 — CID 90600458

About 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 90600458) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 90600458
• Molecular Formula: C24H28N8O2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.23
• IUPAC Name: 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4cc(-n5cncn5)ncn4)CC3)CC2)cc1
• InChI: InChI=1S/C24H28N8O2/c1-18(33)19-2-4-21(5-3-19)29-10-12-31(13-11-29)24(34)20-6-8-30(9-7-20)22-14-23(27-16-26-22)32-17-25-15-28-32/h2-5,14-17,20H,6-13H2,1H3
• InChIKey: VYQUOEITULMKTJ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 100.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 90600458) is 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4cc(-n5cncn5)ncn4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is VYQUOEITULMKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-18(33)19-2-4-21(5-3-19)29-10-12-31(13-11-29)24(34)20-6-8-30(9-7-20)22-14-23(27-16-26-22)32-17-25-15-28-32/h2-5,14-17,20H,6-13H2,1H3.

What are the key properties of 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 460.54 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 90600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).