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

C22H28BrClFN5O3S — CID 169314997

About tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxyethyl]-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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169314997) has the molecular formula C22H28BrClFN5O3S and a molecular weight of 576.92 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-hydroxyethyl]-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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169314997
• Molecular Formula: C22H28BrClFN5O3S
• Molecular Weight: 576.92 g/mol
• Exact Mass: 575.08
• 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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](C)O)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C22H28BrClFN5O3S/c1-6-34-20-26-15-13(17(23)27-18(24)14(15)25)19(28-20)29-9-11-7-8-12(16(29)10(2)31)30(11)21(32)33-22(3,4)5/h10-12,16,31H,6-9H2,1-5H3/t10-,11+,12-,16+/m0/s1
• InChIKey: YSFABNYVYXRAER-MEQWQQMJSA-N
• XLogP: 5.03
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-hydroxyethyl]-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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169314997) is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxyethyl]-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-hydroxyethyl]-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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](C)O)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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YSFABNYVYXRAER-MEQWQQMJSA-N. The full InChI is InChI=1S/C22H28BrClFN5O3S/c1-6-34-20-26-15-13(17(23)27-18(24)14(15)25)19(28-20)29-9-11-7-8-12(16(29)10(2)31)30(11)21(32)33-22(3,4)5/h10-12,16,31H,6-9H2,1-5H3/t10-,11+,12-,16+/m0/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-hydroxyethyl]-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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 576.92 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 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-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169314997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).