6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C30H30F3N7O — CID 166523198

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523198) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523198
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2ccc(C(F)(F)F)nc2C1
• InChI: InChI=1S/C30H30F3N7O/c1-28(2)14-19(18-7-8-21(30(31,32)33)35-20(18)15-28)23-22-25(39-38-23)36-27(37-26(22)41)40-11-9-29(10-12-40)13-16-5-3-4-6-17(16)24(29)34/h3-8,14,24H,9-13,15,34H2,1-2H3,(H2,36,37,38,39,41)/t24-/m1/s1
• InChIKey: YKXZOHVAMFFDTG-XMMPIXPASA-N
• XLogP: 4.92
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.92
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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523198) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2ccc(C(F)(F)F)nc2C1.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is YKXZOHVAMFFDTG-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-28(2)14-19(18-7-8-21(30(31,32)33)35-20(18)15-28)23-22-25(39-38-23)36-27(37-26(22)41)40-11-9-29(10-12-40)13-16-5-3-4-6-17(16)24(29)34/h3-8,14,24H,9-13,15,34H2,1-2H3,(H2,36,37,38,39,41)/t24-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 561.61 g/mol, XLogP of 4.92, 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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).