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

C28H27F3N6O — CID 166523166

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523166) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-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-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523166
• Molecular Formula: C28H27F3N6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccc(C(F)(F)F)cc5)CC4)c3c(=O)[nH]1)CC2
• InChI: InChI=1S/C28H27F3N6O/c29-28(30,31)18-7-5-17(6-8-18)27(9-10-27)22-20-23(36-35-22)33-25(34-24(20)38)37-13-11-26(12-14-37)15-16-3-1-2-4-19(16)21(26)32/h1-8,21H,9-15,32H2,(H2,33,34,35,36,38)/t21-/m1/s1
• InChIKey: KRNDRAUNNWSVMI-OAQYLSRUSA-N
• XLogP: 4.59
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.59
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-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-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-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523166) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-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-[4-(trifluoromethyl)phenyl]cyclopropyl]-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-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccc(C(F)(F)F)cc5)CC4)c3c(=O)[nH]1)CC2.

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

The InChIKey is KRNDRAUNNWSVMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27F3N6O/c29-28(30,31)18-7-5-17(6-8-18)27(9-10-27)22-20-23(36-35-22)33-25(34-24(20)38)37-13-11-26(12-14-37)15-16-3-1-2-4-19(16)21(26)32/h1-8,21H,9-15,32H2,(H2,33,34,35,36,38)/t21-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 520.56 g/mol, XLogP of 4.59, 3 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-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).