2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid

C27H29F2N9O5 — CID 146467616

About 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid

2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid (PubChem CID 146467616) has the molecular formula C27H29F2N9O5 and a molecular weight of 597.58 g/mol. Its IUPAC name is 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 146467616
• Molecular Formula: C27H29F2N9O5
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid
• SMILES: Cn1c(=O)n(CCN2CCN(c3cc(OC(C)(C)C(=O)O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C27H29F2N9O5/c1-27(2,24(39)40)43-19-14-17(15(28)13-16(19)29)36-9-6-35(7-10-36)8-11-37-22-20(34(3)26(37)41)23-31-21(18-5-4-12-42-18)33-38(23)25(30)32-22/h4-5,12-14H,6-11H2,1-3H3,(H2,30,32)(H,39,40)
• InChIKey: JNSLMEBNPYXEGW-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid (CID 146467616) is 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid is Cn1c(=O)n(CCN2CCN(c3cc(OC(C)(C)C(=O)O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid?

The InChIKey is JNSLMEBNPYXEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9O5/c1-27(2,24(39)40)43-19-14-17(15(28)13-16(19)29)36-9-6-35(7-10-36)8-11-37-22-20(34(3)26(37)41)23-31-21(18-5-4-12-42-18)33-38(23)25(30)32-22/h4-5,12-14H,6-11H2,1-3H3,(H2,30,32)(H,39,40).

What are the key properties of 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid?

2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid has a molecular weight of 597.58 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146467616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).