tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H44BrClFN5O3SSi — CID 169315108

About tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315108) has the molecular formula C29H44BrClFN5O3SSi and a molecular weight of 705.21 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169315108
• Molecular Formula: C29H44BrClFN5O3SSi
• Molecular Weight: 705.21 g/mol
• Exact Mass: 703.18
• IUPAC Name: tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](CC)O[Si](CC)(CC)CC)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C29H44BrClFN5O3SSi/c1-9-19(40-42(11-3,12-4)13-5)23-18-15-14-17(37(18)28(38)39-29(6,7)8)16-36(23)26-20-22(33-27(35-26)41-10-2)21(32)25(31)34-24(20)30/h17-19,23H,9-16H2,1-8H3/t17-,18+,19+,23+/m1/s1
• InChIKey: TVVDLJRKYRLHBT-XQQXVUDOSA-N
• XLogP: 8.45
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.21
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315108) is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](CC)O[Si](CC)(CC)CC)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1.

What is the InChIKey of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is TVVDLJRKYRLHBT-XQQXVUDOSA-N. The full InChI is InChI=1S/C29H44BrClFN5O3SSi/c1-9-19(40-42(11-3,12-4)13-5)23-18-15-14-17(37(18)28(38)39-29(6,7)8)16-36(23)26-20-22(33-27(35-26)41-10-2)21(32)25(31)34-24(20)30/h17-19,23H,9-16H2,1-8H3/t17-,18+,19+,23+/m1/s1.

What are the key properties of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 705.21 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).