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-difluoro-N-(2-methylsulfinylethyl)benzamide

C27H30F2N10O4S — CID 146468068

About 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-difluoro-N-(2-methylsulfinylethyl)benzamide

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-difluoro-N-(2-methylsulfinylethyl)benzamide (PubChem CID 146468068) has the molecular formula C27H30F2N10O4S and a molecular weight of 628.67 g/mol. Its IUPAC name is 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-difluoro-N-(2-methylsulfinylethyl)benzamide.

Molecular Properties

• Compound Name: 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-difluoro-N-(2-methylsulfinylethyl)benzamide
• PubChem CID: 146468068
• Molecular Formula: C27H30F2N10O4S
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.21
• IUPAC Name: 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-difluoro-N-(2-methylsulfinylethyl)benzamide
• SMILES: Cn1c(=O)n(CCN2CCN(c3cc(C(=O)NCCS(C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C27H30F2N10O4S/c1-35-21-23(33-26(30)39-24(21)32-22(34-39)20-4-3-12-43-20)38(27(35)41)11-8-36-6-9-37(10-7-36)19-14-16(17(28)15-18(19)29)25(40)31-5-13-44(2)42/h3-4,12,14-15H,5-11,13H2,1-2H3,(H2,30,33)(H,31,40)
• InChIKey: IMYSBANLJCQWNQ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 161.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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-difluoro-N-(2-methylsulfinylethyl)benzamide?

The IUPAC name of 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-difluoro-N-(2-methylsulfinylethyl)benzamide (CID 146468068) is 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-difluoro-N-(2-methylsulfinylethyl)benzamide.

What is the SMILES notation for 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-difluoro-N-(2-methylsulfinylethyl)benzamide?

The canonical SMILES for 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-difluoro-N-(2-methylsulfinylethyl)benzamide is Cn1c(=O)n(CCN2CCN(c3cc(C(=O)NCCS(C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 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-difluoro-N-(2-methylsulfinylethyl)benzamide?

The InChIKey is IMYSBANLJCQWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N10O4S/c1-35-21-23(33-26(30)39-24(21)32-22(34-39)20-4-3-12-43-20)38(27(35)41)11-8-36-6-9-37(10-7-36)19-14-16(17(28)15-18(19)29)25(40)31-5-13-44(2)42/h3-4,12,14-15H,5-11,13H2,1-2H3,(H2,30,33)(H,31,40).

What are the key properties of 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-difluoro-N-(2-methylsulfinylethyl)benzamide?

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-difluoro-N-(2-methylsulfinylethyl)benzamide has a molecular weight of 628.67 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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-difluoro-N-(2-methylsulfinylethyl)benzamide is sourced from PubChem (CID 146468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).