5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C23H27ClN10O — CID 169210560

About 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169210560) has the molecular formula C23H27ClN10O and a molecular weight of 494.99 g/mol. Its IUPAC name is 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

• Compound Name: 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• PubChem CID: 169210560
• Molecular Formula: C23H27ClN10O
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.21
• IUPAC Name: 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• SMILES: Nc1nc(N2CCCC(CN3CCN(c4ccc(Cl)cn4)CC3)C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H27ClN10O/c24-17-5-6-19(26-13-17)32-10-8-31(9-11-32)14-16-3-1-7-33(15-16)22-28-21(25)34-23(29-22)27-20(30-34)18-4-2-12-35-18/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H2,25,27,28,29,30)
• InChIKey: ZGNVKIUHBPPEEI-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 117.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The IUPAC name of 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169210560) is 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

What is the SMILES notation for 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The canonical SMILES for 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCCC(CN3CCN(c4ccc(Cl)cn4)CC3)C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The InChIKey is ZGNVKIUHBPPEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN10O/c24-17-5-6-19(26-13-17)32-10-8-31(9-11-32)14-16-3-1-7-33(15-16)22-28-21(25)34-23(29-22)27-20(30-34)18-4-2-12-35-18/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H2,25,27,28,29,30).

What are the key properties of 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 494.99 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169210560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).