5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

C25H27FN8O3S — CID 146467530

About 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (PubChem CID 146467530) has the molecular formula C25H27FN8O3S and a molecular weight of 538.61 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
• PubChem CID: 146467530
• Molecular Formula: C25H27FN8O3S
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.19
• IUPAC Name: 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc([S@](C)=O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21
• InChI: InChI=1S/C25H27FN8O3S/c1-30-22-20-15-18(21-4-3-13-37-21)29-34(20)24(27)28-23(22)33(25(30)35)12-9-31-7-10-32(11-8-31)19-6-5-16(38(2)36)14-17(19)26/h3-6,13-15H,7-12H2,1-2H3,(H2,27,28)/t38-/m0/s1
• InChIKey: JYVAFGJGEIIPGB-LHEWISCISA-N
• XLogP: 1.92
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (CID 146467530) is 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc([S@](C)=O)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21.

What is the InChIKey of 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The InChIKey is JYVAFGJGEIIPGB-LHEWISCISA-N. The full InChI is InChI=1S/C25H27FN8O3S/c1-30-22-20-15-18(21-4-3-13-37-21)29-34(20)24(27)28-23(22)33(25(30)35)12-9-31-7-10-32(11-8-31)19-6-5-16(38(2)36)14-17(19)26/h3-6,13-15H,7-12H2,1-2H3,(H2,27,28)/t38-/m0/s1.

What are the key properties of 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one has a molecular weight of 538.61 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146467530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).