5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride

C25H29ClFN9O3 — CID 170164097

About 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride

5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride (PubChem CID 170164097) has the molecular formula C25H29ClFN9O3 and a molecular weight of 558.02 g/mol. Its IUPAC name is 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride
• PubChem CID: 170164097
• Molecular Formula: C25H29ClFN9O3
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.21
• IUPAC Name: 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride
• SMILES: Cl.Nc1nc(N2CCCC(CN3CCN(c4ccc(F)c(C(=O)O)c4)CC3)C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C25H28FN9O3.ClH/c26-19-6-5-17(13-18(19)22(36)37)33-10-8-32(9-11-33)14-16-3-1-7-34(15-16)24-29-23(27)35-25(30-24)28-21(31-35)20-4-2-12-38-20;/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H,36,37)(H2,27,28,29,30,31);1H
• InChIKey: CKUNCTDFZNMACJ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride?

The IUPAC name of 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride (CID 170164097) is 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride.

What is the SMILES notation for 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride?

The canonical SMILES for 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride is Cl.Nc1nc(N2CCCC(CN3CCN(c4ccc(F)c(C(=O)O)c4)CC3)C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride?

The InChIKey is CKUNCTDFZNMACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O3.ClH/c26-19-6-5-17(13-18(19)22(36)37)33-10-8-32(9-11-33)14-16-3-1-7-34(15-16)24-29-23(27)35-25(30-24)28-21(31-35)20-4-2-12-38-20;/h2,4-6,12-13,16H,1,3,7-11,14-15H2,(H,36,37)(H2,27,28,29,30,31);1H.

What are the key properties of 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride?

5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride has a molecular weight of 558.02 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-2-fluorobenzoic acid;hydrochloride is sourced from PubChem (CID 170164097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).