6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C28H26F2N6O — CID 166523421

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523421) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-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-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523421
• Molecular Formula: C28H26F2N6O
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.21
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCC(F)(F)c5ccccc54)c3c(=O)[nH]1)CC2
• InChI: InChI=1S/C28H26F2N6O/c29-28(30)10-9-19(18-7-3-4-8-20(18)28)22-21-24(35-34-22)32-26(33-25(21)37)36-13-11-27(12-14-36)15-16-5-1-2-6-17(16)23(27)31/h1-9,23H,10-15,31H2,(H2,32,33,34,35,37)/t23-/m1/s1
• InChIKey: KQICOVVUUCESEL-HSZRJFAPSA-N
• XLogP: 4.42
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-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-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523421) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-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-(4,4-difluoro-3H-naphthalen-1-yl)-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-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCC(F)(F)c5ccccc54)c3c(=O)[nH]1)CC2.

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

The InChIKey is KQICOVVUUCESEL-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H26F2N6O/c29-28(30)10-9-19(18-7-3-4-8-20(18)28)22-21-24(35-34-22)32-26(33-25(21)37)36-13-11-27(12-14-36)15-16-5-1-2-6-17(16)23(27)31/h1-9,23H,10-15,31H2,(H2,32,33,34,35,37)/t23-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 500.55 g/mol, XLogP of 4.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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-(4,4-difluoro-3H-naphthalen-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).