3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

C25H27FN10O2 — CID 146467663

About 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 146467663) has the molecular formula C25H27FN10O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

• Compound Name: 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
• PubChem CID: 146467663
• Molecular Formula: C25H27FN10O2
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.23
• IUPAC Name: 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
• SMILES: Nc1nc2c(ncn2CCN2CCN(c3ccc(OC4CNC4)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C25H27FN10O2/c26-18-12-16(38-17-13-28-14-17)3-4-19(18)34-8-5-33(6-9-34)7-10-35-15-29-21-23(35)31-25(27)36-24(21)30-22(32-36)20-2-1-11-37-20/h1-4,11-12,15,17,28H,5-10,13-14H2,(H2,27,31)
• InChIKey: KZMCRJYIXVXGSD-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	1.63
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-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

The IUPAC name of 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 146467663) is 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

What is the SMILES notation for 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

The canonical SMILES for 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3ccc(OC4CNC4)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

The InChIKey is KZMCRJYIXVXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN10O2/c26-18-12-16(38-17-13-28-14-17)3-4-19(18)34-8-5-33(6-9-34)7-10-35-15-29-21-23(35)31-25(27)36-24(21)30-22(32-36)20-2-1-11-37-20/h1-4,11-12,15,17,28H,5-10,13-14H2,(H2,27,31).

What are the key properties of 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?

3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 518.56 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).