6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C28H25F3N6O2 — CID 166523244

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523244) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-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-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523244
• Molecular Formula: C28H25F3N6O2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.20
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCOc5cc(C(F)(F)F)ccc54)c3c(=O)[nH]1)CC2
• InChI: InChI=1S/C28H25F3N6O2/c29-28(30,31)16-5-6-18-19(7-12-39-20(18)13-16)22-21-24(36-35-22)33-26(34-25(21)38)37-10-8-27(9-11-37)14-15-3-1-2-4-17(15)23(27)32/h1-7,13,23H,8-12,14,32H2,(H2,33,34,35,36,38)/t23-/m1/s1
• InChIKey: RGPYAMNWUNJNBK-HSZRJFAPSA-N
• XLogP: 4.33
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.33
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-[7-(trifluoromethyl)-2H-chromen-4-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-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523244) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-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-[7-(trifluoromethyl)-2H-chromen-4-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-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCOc5cc(C(F)(F)F)ccc54)c3c(=O)[nH]1)CC2.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is RGPYAMNWUNJNBK-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c29-28(30,31)16-5-6-18-19(7-12-39-20(18)13-16)22-21-24(36-35-22)33-26(34-25(21)38)37-10-8-27(9-11-37)14-15-3-1-2-4-17(15)23(27)32/h1-7,13,23H,8-12,14,32H2,(H2,33,34,35,36,38)/t23-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 534.54 g/mol, XLogP of 4.33, 2 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-[7-(trifluoromethyl)-2H-chromen-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).