3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol

C25H25F4N9O3 — CID 146468253

About 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol

3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 146468253) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 146468253
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3ccc(OCC(O)C(F)(F)F)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C25H25F4N9O3/c26-16-12-15(41-13-19(39)25(27,28)29)3-4-17(16)36-8-5-35(6-9-36)7-10-37-14-31-20-22(37)33-24(30)38-23(20)32-21(34-38)18-2-1-11-40-18/h1-4,11-12,14,19,39H,5-10,13H2,(H2,30,33)
• InChIKey: SPSQOVUZHYKDEK-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 136.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol (CID 146468253) is 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol is Nc1nc2c(ncn2CCN2CCN(c3ccc(OCC(O)C(F)(F)F)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol?

The InChIKey is SPSQOVUZHYKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c26-16-12-15(41-13-19(39)25(27,28)29)3-4-17(16)36-8-5-35(6-9-36)7-10-37-14-31-20-22(37)33-24(30)38-23(20)32-21(34-38)18-2-1-11-40-18/h1-4,11-12,14,19,39H,5-10,13H2,(H2,30,33).

What are the key properties of 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol?

3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 575.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 146468253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).