2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide

C26H27N7O3S — CID 166823087

About 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide

2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide (PubChem CID 166823087) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide
• PubChem CID: 166823087
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide
• SMILES: C=C(c1ccccc1S(N)(=O)=O)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C26H27N7O3S/c1-15(17-7-4-5-9-19(17)37(28,35)36)21-20-23(32-31-21)29-25(30-24(20)34)33-12-10-26(11-13-33)14-16-6-2-3-8-18(16)22(26)27/h2-9,22H,1,10-14,27H2,(H2,28,35,36)(H2,29,30,31,32,34)/t22-/m1/s1
• InChIKey: CZSGGLMVRMMWFD-JOCHJYFZSA-N
• XLogP: 2.20
• TPSA: 163.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide?

The IUPAC name of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide (CID 166823087) is 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide.

What is the SMILES notation for 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide?

The canonical SMILES for 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide is C=C(c1ccccc1S(N)(=O)=O)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

What is the InChIKey of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide?

The InChIKey is CZSGGLMVRMMWFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-15(17-7-4-5-9-19(17)37(28,35)36)21-20-23(32-31-21)29-25(30-24(20)34)33-12-10-26(11-13-33)14-16-6-2-3-8-18(16)22(26)27/h2-9,22H,1,10-14,27H2,(H2,28,35,36)(H2,29,30,31,32,34)/t22-/m1/s1.

What are the key properties of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide?

2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide has a molecular weight of 517.62 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 166823087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).