methyl 2-[4-[[(3S)-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]benzoate

C26H31N9O3 — CID 169210548

About methyl 2-[4-[[(3S)-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]benzoate

methyl 2-[4-[[(3S)-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]benzoate (PubChem CID 169210548) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl 2-[4-[[(3S)-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]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(3S)-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]benzoate
• PubChem CID: 169210548
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: methyl 2-[4-[[(3S)-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]benzoate
• SMILES: COC(=O)c1ccccc1N1CCN(C[C@@H]2CCCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2)CC1
• InChI: InChI=1S/C26H31N9O3/c1-37-23(36)19-7-2-3-8-20(19)33-13-11-32(12-14-33)16-18-6-4-10-34(17-18)25-29-24(27)35-26(30-25)28-22(31-35)21-9-5-15-38-21/h2-3,5,7-9,15,18H,4,6,10-14,16-17H2,1H3,(H2,27,28,29,30,31)/t18-/m0/s1
• InChIKey: OYJPIFFICLGTAF-SFHVURJKSA-N
• XLogP: 2.19
• TPSA: 131.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3S)-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]benzoate?

The IUPAC name of methyl 2-[4-[[(3S)-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]benzoate (CID 169210548) is methyl 2-[4-[[(3S)-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]benzoate.

What is the SMILES notation for methyl 2-[4-[[(3S)-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]benzoate?

The canonical SMILES for methyl 2-[4-[[(3S)-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]benzoate is COC(=O)c1ccccc1N1CCN(C[C@@H]2CCCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2)CC1.

What is the InChIKey of methyl 2-[4-[[(3S)-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]benzoate?

The InChIKey is OYJPIFFICLGTAF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-37-23(36)19-7-2-3-8-20(19)33-13-11-32(12-14-33)16-18-6-4-10-34(17-18)25-29-24(27)35-26(30-25)28-22(31-35)21-9-5-15-38-21/h2-3,5,7-9,15,18H,4,6,10-14,16-17H2,1H3,(H2,27,28,29,30,31)/t18-/m0/s1.

What are the key properties of methyl 2-[4-[[(3S)-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]benzoate?

methyl 2-[4-[[(3S)-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]benzoate has a molecular weight of 517.59 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(3S)-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]benzoate is sourced from PubChem (CID 169210548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).