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

C27H26F2N6O2 — CID 166823375

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823375) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(difluoromethoxy)phenyl]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-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166823375
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C=C(c1cccc(OC(F)F)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C27H26F2N6O2/c1-15(16-6-4-7-18(13-16)37-25(28)29)21-20-23(34-33-21)31-26(32-24(20)36)35-11-9-27(10-12-35)14-17-5-2-3-8-19(17)22(27)30/h2-8,13,22,25H,1,9-12,14,30H2,(H2,31,32,33,34,36)/t22-/m1/s1
• InChIKey: USZDBIFXULPVFO-JOCHJYFZSA-N
• XLogP: 4.15
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.15
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-[3-(difluoromethoxy)phenyl]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-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823375) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(difluoromethoxy)phenyl]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-[3-(difluoromethoxy)phenyl]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-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cccc(OC(F)F)c1)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-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is USZDBIFXULPVFO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-15(16-6-4-7-18(13-16)37-25(28)29)21-20-23(34-33-21)31-26(32-24(20)36)35-11-9-27(10-12-35)14-17-5-2-3-8-19(17)22(27)30/h2-8,13,22,25H,1,9-12,14,30H2,(H2,31,32,33,34,36)/t22-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 504.54 g/mol, XLogP of 4.15, 5 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-[3-(difluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).