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

C27H27FN6O2 — CID 166823319

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823319) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166823319
• Molecular Formula: C27H27FN6O2
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.22
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C=C(c1cccc(OC)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C27H27FN6O2/c1-15(17-8-5-9-19(36-2)21(17)28)22-20-24(33-32-22)30-26(31-25(20)35)34-12-10-27(11-13-34)14-16-6-3-4-7-18(16)23(27)29/h3-9,23H,1,10-14,29H2,2H3,(H2,30,31,32,33,35)/t23-/m1/s1
• InChIKey: GVBIETIXBPPTHZ-HSZRJFAPSA-N
• XLogP: 3.70
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823319) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cccc(OC)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

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

The InChIKey is GVBIETIXBPPTHZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-15(17-8-5-9-19(36-2)21(17)28)22-20-24(33-32-22)30-26(31-25(20)35)34-12-10-27(11-13-34)14-16-6-3-4-7-18(16)23(27)29/h3-9,23H,1,10-14,29H2,2H3,(H2,30,31,32,33,35)/t23-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 486.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).