3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol

C24H29F2N9O4 — CID 146467965

About 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol

3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol (PubChem CID 146467965) has the molecular formula C24H29F2N9O4 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
• PubChem CID: 146467965
• Molecular Formula: C24H29F2N9O4
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.23
• IUPAC Name: 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
• SMILES: CN(CCN1CCN(c2cc(OCC(O)CO)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
• InChI: InChI=1S/C24H29F2N9O4/c1-32(23-29-22(27)35-24(30-23)28-21(31-35)19-3-2-10-38-19)4-5-33-6-8-34(9-7-33)18-12-20(17(26)11-16(18)25)39-14-15(37)13-36/h2-3,10-12,15,36-37H,4-9,13-14H2,1H3,(H2,27,28,29,30,31)
• InChIKey: BSBZBGLURSAIJD-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 154.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

The IUPAC name of 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol (CID 146467965) is 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

The canonical SMILES for 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol is CN(CCN1CCN(c2cc(OCC(O)CO)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1.

What is the InChIKey of 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

The InChIKey is BSBZBGLURSAIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N9O4/c1-32(23-29-22(27)35-24(30-23)28-21(31-35)19-3-2-10-38-19)4-5-33-6-8-34(9-7-33)18-12-20(17(26)11-16(18)25)39-14-15(37)13-36/h2-3,10-12,15,36-37H,4-9,13-14H2,1H3,(H2,27,28,29,30,31).

What are the key properties of 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol has a molecular weight of 545.55 g/mol, XLogP of 0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol is sourced from PubChem (CID 146467965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).