5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine

C60H67F4N17O11S3 — CID 167628109

About 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine

5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine (PubChem CID 167628109) has the molecular formula C60H67F4N17O11S3 and a molecular weight of 1374.50 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine
• PubChem CID: 167628109
• Molecular Formula: C60H67F4N17O11S3
• Molecular Weight: 1374.50 g/mol
• Exact Mass: 1373.43
• IUPAC Name: 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine
• SMILES: C[S@](=O)CCOc1cc(N2CCCCC2)c(F)cc1F.Cc1ccc(S(=O)(=O)OCCn2c(=O)n(C)c3c2nc(N)n2nc(-c4ccco4)nc32)cc1.Cn1c(=O)n(CCN2CCN(c3cc(OCC[S@](C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C26H29F2N9O4S.C20H19N7O5S.C14H19F2NO2S/c1-33-21-23(31-25(29)37-24(21)30-22(32-37)19-4-3-11-40-19)36(26(33)38)10-7-34-5-8-35(9-6-34)18-15-20(17(28)14-16(18)27)41-12-13-42(2)39;1-12-5-7-13(8-6-12)33(29,30)32-11-9-26-17-15(25(2)20(26)28)18-22-16(14-4-3-10-31-14)24-27(18)19(21)23-17;1-20(18)8-7-19-14-10-13(11(15)9-12(14)16)17-5-3-2-4-6-17/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H2,29,31);3-8,10H,9,11H2,1-2H3,(H2,21,23);9-10H,2-8H2,1H3/t42-;;20-/m0.0/s1
• InChIKey: NJZCXIVMUZRMET-BGALCPKUSA-N
• XLogP: 5.52
• TPSA: 324.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine?

The IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine (CID 167628109) is 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine.

What is the SMILES notation for 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine?

The canonical SMILES for 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine is C[S@](=O)CCOc1cc(N2CCCCC2)c(F)cc1F.Cc1ccc(S(=O)(=O)OCCn2c(=O)n(C)c3c2nc(N)n2nc(-c4ccco4)nc32)cc1.Cn1c(=O)n(CCN2CCN(c3cc(OCC[S@](C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine?

The InChIKey is NJZCXIVMUZRMET-BGALCPKUSA-N. The full InChI is InChI=1S/C26H29F2N9O4S.C20H19N7O5S.C14H19F2NO2S/c1-33-21-23(31-25(29)37-24(21)30-22(32-37)19-4-3-11-40-19)36(26(33)38)10-7-34-5-8-35(9-6-34)18-15-20(17(28)14-16(18)27)41-12-13-42(2)39;1-12-5-7-13(8-6-12)33(29,30)32-11-9-26-17-15(25(2)20(26)28)18-22-16(14-4-3-10-31-14)24-27(18)19(21)23-17;1-20(18)8-7-19-14-10-13(11(15)9-12(14)16)17-5-3-2-4-6-17/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H2,29,31);3-8,10H,9,11H2,1-2H3,(H2,21,23);9-10H,2-8H2,1H3/t42-;;20-/m0.0/s1.

What are the key properties of 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine?

5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine has a molecular weight of 1374.50 g/mol, XLogP of 5.52, 20 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one;2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl 4-methylbenzenesulfonate;1-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperidine is sourced from PubChem (CID 167628109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).