6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

C24H23F3N6OS — CID 146537634

About 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146537634) has the molecular formula C24H23F3N6OS and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 146537634
• Molecular Formula: C24H23F3N6OS
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.16
• IUPAC Name: 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: Cc1ccc(-c2[nH]nc3nc(N4CCC5(CC4)Cc4cc(F)c(F)c(F)c4[C@H]5N)n(C)c(=O)c23)s1
• InChI: InChI=1S/C24H23F3N6OS/c1-11-3-4-14(35-11)19-16-21(31-30-19)29-23(32(2)22(16)34)33-7-5-24(6-8-33)10-12-9-13(25)17(26)18(27)15(12)20(24)28/h3-4,9,20H,5-8,10,28H2,1-2H3,(H,30,31)/t20-/m1/s1
• InChIKey: NNHBLNWDTCZMKR-HXUWFJFHSA-N
• XLogP: 3.95
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146537634) is 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1ccc(-c2[nH]nc3nc(N4CCC5(CC4)Cc4cc(F)c(F)c(F)c4[C@H]5N)n(C)c(=O)c23)s1.

What is the InChIKey of 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is NNHBLNWDTCZMKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23F3N6OS/c1-11-3-4-14(35-11)19-16-21(31-30-19)29-23(32(2)22(16)34)33-7-5-24(6-8-33)10-12-9-13(25)17(26)18(27)15(12)20(24)28/h3-4,9,20H,5-8,10,28H2,1-2H3,(H,30,31)/t20-/m1/s1.

What are the key properties of 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 500.55 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146537634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).