3-[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 166823209

About 3-[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

3-[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 166823209) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 3-[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: 3-[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: 166823209
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[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(c1cccc(S(N)(=O)=O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C26H27N7O3S/c1-15(16-6-4-7-18(13-16)37(28,35)36)21-20-23(32-31-21)29-25(30-24(20)34)33-11-9-26(10-12-33)14-17-5-2-3-8-19(17)22(26)27/h2-8,13,22H,1,9-12,14,27H2,(H2,28,35,36)(H2,29,30,31,32,34)/t22-/m1/s1
• InChIKey: NHQHJVLEASTYBH-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 3-[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 3-[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 166823209) is 3-[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 3-[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 3-[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(c1cccc(S(N)(=O)=O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

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

What are the key properties of 3-[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?

3-[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 3-[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 166823209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).