2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide

C34H41N9O6 — CID 177160219

About 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide

2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide (PubChem CID 177160219) has the molecular formula C34H41N9O6 and a molecular weight of 671.76 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide
• PubChem CID: 177160219
• Molecular Formula: C34H41N9O6
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.32
• IUPAC Name: 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide
• SMILES: C=C(CC)CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc12
• InChI: InChI=1S/C34H41N9O6/c1-6-20(3)16-21(4)37-26(44)19-42-24(7-2)29(33(47)43-34(42)38-31(39-43)22-8-10-35-27(17-22)48-5)40-11-13-41(14-12-40)32(46)28-30(45)23-9-15-49-25(23)18-36-28/h8,10,17-18,21,45H,3,6-7,9,11-16,19H2,1-2,4-5H3,(H,37,44)
• InChIKey: LGAXRMXXWVKJJH-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 169.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide (CID 177160219) is 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide is C=C(CC)CC(C)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc12.

What is the InChIKey of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide?

The InChIKey is LGAXRMXXWVKJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O6/c1-6-20(3)16-21(4)37-26(44)19-42-24(7-2)29(33(47)43-34(42)38-31(39-43)22-8-10-35-27(17-22)48-5)40-11-13-41(14-12-40)32(46)28-30(45)23-9-15-49-25(23)18-36-28/h8,10,17-18,21,45H,3,6-7,9,11-16,19H2,1-2,4-5H3,(H,37,44).

What are the key properties of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide?

2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide has a molecular weight of 671.76 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylidenehexan-2-yl)acetamide is sourced from PubChem (CID 177160219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).