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

C27H33N9O4 — CID 56944162

About 5-amino-8-(furan-2-yl)-3-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]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-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944162) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]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-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• PubChem CID: 56944162
• Molecular Formula: C27H33N9O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: 5-amino-8-(furan-2-yl)-3-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
• SMILES: COCCOc1ccc(CN2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
• InChI: InChI=1S/C27H33N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-4-3-15-40-21)35(27(32)37)14-13-33-9-11-34(12-10-33)18-19-5-7-20(8-6-19)39-17-16-38-2/h3-8,15H,9-14,16-18H2,1-2H3,(H2,28,30)
• InChIKey: AJGZIQWYVXQQRR-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	1.46
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-[[4-(2-methoxyethoxy)phenyl]methyl]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-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944162) is 5-amino-8-(furan-2-yl)-3-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]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-[[4-(2-methoxyethoxy)phenyl]methyl]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-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is COCCOc1ccc(CN2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.

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

The InChIKey is AJGZIQWYVXQQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-4-3-15-40-21)35(27(32)37)14-13-33-9-11-34(12-10-33)18-19-5-7-20(8-6-19)39-17-16-38-2/h3-8,15H,9-14,16-18H2,1-2H3,(H2,28,30).

What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]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-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 547.62 g/mol, XLogP of 1.46, 10 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-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).