4-[4-[[(3R)-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]benzamide

C25H30N10O2 — CID 169210544

About 4-[4-[[(3R)-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]benzamide

4-[4-[[(3R)-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]benzamide (PubChem CID 169210544) has the molecular formula C25H30N10O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-[4-[[(3R)-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]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-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]benzamide
• PubChem CID: 169210544
• Molecular Formula: C25H30N10O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: 4-[4-[[(3R)-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]benzamide
• SMILES: NC(=O)c1ccc(N2CCN(C[C@H]3CCCN(c4nc(N)n5nc(-c6ccco6)nc5n4)C3)CC2)cc1
• InChI: InChI=1S/C25H30N10O2/c26-21(36)18-5-7-19(8-6-18)33-12-10-32(11-13-33)15-17-3-1-9-34(16-17)24-29-23(27)35-25(30-24)28-22(31-35)20-4-2-14-37-20/h2,4-8,14,17H,1,3,9-13,15-16H2,(H2,26,36)(H2,27,28,29,30,31)/t17-/m1/s1
• InChIKey: JNBVZEVLTKCKIL-QGZVFWFLSA-N
• XLogP: 1.50
• TPSA: 147.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-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]benzamide?

The IUPAC name of 4-[4-[[(3R)-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]benzamide (CID 169210544) is 4-[4-[[(3R)-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]benzamide.

What is the SMILES notation for 4-[4-[[(3R)-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]benzamide?

The canonical SMILES for 4-[4-[[(3R)-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]benzamide is NC(=O)c1ccc(N2CCN(C[C@H]3CCCN(c4nc(N)n5nc(-c6ccco6)nc5n4)C3)CC2)cc1.

What is the InChIKey of 4-[4-[[(3R)-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]benzamide?

The InChIKey is JNBVZEVLTKCKIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N10O2/c26-21(36)18-5-7-19(8-6-18)33-12-10-32(11-13-33)15-17-3-1-9-34(16-17)24-29-23(27)35-25(30-24)28-22(31-35)20-4-2-14-37-20/h2,4-8,14,17H,1,3,9-13,15-16H2,(H2,26,36)(H2,27,28,29,30,31)/t17-/m1/s1.

What are the key properties of 4-[4-[[(3R)-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]benzamide?

4-[4-[[(3R)-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]benzamide has a molecular weight of 502.58 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-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]benzamide is sourced from PubChem (CID 169210544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).