[4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

C26H23F6N7O6 — CID 155772448

About [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

[4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 155772448) has the molecular formula C26H23F6N7O6 and a molecular weight of 643.50 g/mol. Its IUPAC name is [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 155772448
• Molecular Formula: C26H23F6N7O6
• Molecular Weight: 643.50 g/mol
• Exact Mass: 643.16
• IUPAC Name: [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
• SMILES: COc1cc(-c2cc(O)c(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2OC(=O)C(F)(F)F)ncn1
• InChI: InChI=1S/C26H23F6N7O6/c1-38-5-3-24(4-6-38)10-39(11-24)23-33-9-15(36-37-23)18-16(40)7-13(14-8-17(43-2)35-12-34-14)19(44-21(41)25(27,28)29)20(18)45-22(42)26(30,31)32/h7-9,12,40H,3-6,10-11H2,1-2H3
• InChIKey: IGXREBFDZCPITI-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 155772448) is [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is COc1cc(-c2cc(O)c(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(OC(=O)C(F)(F)F)c2OC(=O)C(F)(F)F)ncn1.

What is the InChIKey of [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?

The InChIKey is IGXREBFDZCPITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N7O6/c1-38-5-3-24(4-6-38)10-39(11-24)23-33-9-15(36-37-23)18-16(40)7-13(14-8-17(43-2)35-12-34-14)19(44-21(41)25(27,28)29)20(18)45-22(42)26(30,31)32/h7-9,12,40H,3-6,10-11H2,1-2H3.

What are the key properties of [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?

[4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 643.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-(6-methoxypyrimidin-4-yl)-3-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155772448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).