5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C23H26F2N10O2 — CID 146467888

About 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 146467888) has the molecular formula C23H26F2N10O2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• PubChem CID: 146467888
• Molecular Formula: C23H26F2N10O2
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.22
• IUPAC Name: 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• SMILES: Nc1nc(NCCN2CCN(c3cc(OC4CNC4)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H26F2N10O2/c24-15-10-16(25)19(37-14-12-27-13-14)11-17(15)34-7-5-33(6-8-34)4-3-28-22-30-21(26)35-23(31-22)29-20(32-35)18-2-1-9-36-18/h1-2,9-11,14,27H,3-8,12-13H2,(H3,26,28,29,30,31,32)
• InChIKey: YYVLWCGEYVXDOM-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 134.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The IUPAC name of 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 146467888) is 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

What is the SMILES notation for 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The canonical SMILES for 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NCCN2CCN(c3cc(OC4CNC4)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The InChIKey is YYVLWCGEYVXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N10O2/c24-15-10-16(25)19(37-14-12-27-13-14)11-17(15)34-7-5-33(6-8-34)4-3-28-22-30-21(26)35-23(31-22)29-20(32-35)18-2-1-9-36-18/h1-2,9-11,14,27H,3-8,12-13H2,(H3,26,28,29,30,31,32).

What are the key properties of 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 512.53 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 146467888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).