[[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium

C27H39N5O2SSi — CID 174230746

About [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174230746) has the molecular formula C27H39N5O2SSi and a molecular weight of 525.80 g/mol. Its IUPAC name is [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174230746
• Molecular Formula: C27H39N5O2SSi
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.26
• IUPAC Name: [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
• SMILES: Cn1c(N2CCC3(CC2)Cc2cc(C#C[Si](C)(C)C)ccc2[C@H]3N[S+]([O-])C(C)(C)C)nc(N)cc1=O
• InChI: InChI=1S/C27H39N5O2SSi/c1-26(2,3)35(34)30-24-21-9-8-19(10-15-36(5,6)7)16-20(21)18-27(24)11-13-32(14-12-27)25-29-22(28)17-23(33)31(25)4/h8-9,16-17,24,30H,11-14,18,28H2,1-7H3/t24-,35?/m1/s1
• InChIKey: CUEOVQOHWUEDKJ-YAYCPNDQSA-N
• XLogP: 3.53
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium (CID 174230746) is [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium is Cn1c(N2CCC3(CC2)Cc2cc(C#C[Si](C)(C)C)ccc2[C@H]3N[S+]([O-])C(C)(C)C)nc(N)cc1=O.

What is the InChIKey of [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is CUEOVQOHWUEDKJ-YAYCPNDQSA-N. The full InChI is InChI=1S/C27H39N5O2SSi/c1-26(2,3)35(34)30-24-21-9-8-19(10-15-36(5,6)7)16-20(21)18-27(24)11-13-32(14-12-27)25-29-22(28)17-23(33)31(25)4/h8-9,16-17,24,30H,11-14,18,28H2,1-7H3/t24-,35?/m1/s1.

What are the key properties of [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium?

[[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 525.80 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174230746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).