4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide

C27H30FN9O3S — CID 146467776

About 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide

4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide (PubChem CID 146467776) has the molecular formula C27H30FN9O3S and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide
• PubChem CID: 146467776
• Molecular Formula: C27H30FN9O3S
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.22
• IUPAC Name: 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide
• SMILES: CS(=O)CCNC(=O)c1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
• InChI: InChI=1S/C27H30FN9O3S/c1-41(39)14-6-30-26(38)18-4-5-21(19(28)15-18)35-10-7-34(8-11-35)9-12-36-17-31-24-22-16-20(23-3-2-13-40-23)33-37(22)27(29)32-25(24)36/h2-5,13,15-17H,6-12,14H2,1H3,(H2,29,32)(H,30,38)
• InChIKey: ITFZSFNGHRROHJ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide?

The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide (CID 146467776) is 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide.

What is the SMILES notation for 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide?

The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide is CS(=O)CCNC(=O)c1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.

What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide?

The InChIKey is ITFZSFNGHRROHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O3S/c1-41(39)14-6-30-26(38)18-4-5-21(19(28)15-18)35-10-7-34(8-11-35)9-12-36-17-31-24-22-16-20(23-3-2-13-40-23)33-37(22)27(29)32-25(24)36/h2-5,13,15-17H,6-12,14H2,1H3,(H2,29,32)(H,30,38).

What are the key properties of 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide?

4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide has a molecular weight of 579.66 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide is sourced from PubChem (CID 146467776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).