5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C26H31N9O4 — CID 56944261

About 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944261) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• PubChem CID: 56944261
• Molecular Formula: C26H31N9O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• SMILES: COCCOc1cccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
• InChI: InChI=1S/C26H31N9O4/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-7-4-14-39-20)34(26(31)36)13-10-32-8-11-33(12-9-32)18-5-3-6-19(17-18)38-16-15-37-2/h3-7,14,17H,8-13,15-16H2,1-2H3,(H2,27,29)
• InChIKey: OIYJVCAIUDLONL-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944261) is 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is COCCOc1cccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1.

What is the InChIKey of 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

The InChIKey is OIYJVCAIUDLONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-7-4-14-39-20)34(26(31)36)13-10-32-8-11-33(12-9-32)18-5-3-6-19(17-18)38-16-15-37-2/h3-7,14,17H,8-13,15-16H2,1-2H3,(H2,27,29).

What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?

5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 533.59 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).