2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide

C29H36FN11O4 — CID 146468350

About 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide

2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide (PubChem CID 146468350) has the molecular formula C29H36FN11O4 and a molecular weight of 621.68 g/mol. Its IUPAC name is 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide
• PubChem CID: 146468350
• Molecular Formula: C29H36FN11O4
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.29
• IUPAC Name: 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide
• SMILES: CNCCN(C)C(=O)COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
• InChI: InChI=1S/C29H36FN11O4/c1-32-8-9-36(2)23(42)18-45-19-6-7-21(20(30)17-19)39-13-10-38(11-14-39)12-15-40-26-24(37(3)29(40)43)27-33-25(22-5-4-16-44-22)35-41(27)28(31)34-26/h4-7,16-17,32H,8-15,18H2,1-3H3,(H2,31,34)
• InChIKey: MYNIPNRONHYNGJ-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 157.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The IUPAC name of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide (CID 146468350) is 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide.

What is the SMILES notation for 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The canonical SMILES for 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide is CNCCN(C)C(=O)COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.

What is the InChIKey of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The InChIKey is MYNIPNRONHYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN11O4/c1-32-8-9-36(2)23(42)18-45-19-6-7-21(20(30)17-19)39-13-10-38(11-14-39)12-15-40-26-24(37(3)29(40)43)27-33-25(22-5-4-16-44-22)35-41(27)28(31)34-26/h4-7,16-17,32H,8-15,18H2,1-3H3,(H2,31,34).

What are the key properties of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 621.68 g/mol, XLogP of 0.64, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 146468350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).