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

C24H30BrClFN5O4S — CID 169315401

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

tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315401) has the molecular formula C24H30BrClFN5O4S and a molecular weight of 618.96 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169315401
• Molecular Formula: C24H30BrClFN5O4S
• Molecular Weight: 618.96 g/mol
• Exact Mass: 617.09
• IUPAC Name: tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2CCOC(C)=O)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C24H30BrClFN5O4S/c1-6-37-22-28-18-16(19(25)29-20(26)17(18)27)21(30-22)31-11-13-7-8-15(14(31)9-10-35-12(2)33)32(13)23(34)36-24(3,4)5/h13-15H,6-11H2,1-5H3/t13-,14-,15+/m1/s1
• InChIKey: AKIQUXKPRKIISG-KFWWJZLASA-N
• XLogP: 5.60
• TPSA: 97.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315401) is tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

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

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

The InChIKey is AKIQUXKPRKIISG-KFWWJZLASA-N. The full InChI is InChI=1S/C24H30BrClFN5O4S/c1-6-37-22-28-18-16(19(25)29-20(26)17(18)27)21(30-22)31-11-13-7-8-15(14(31)9-10-35-12(2)33)32(13)23(34)36-24(3,4)5/h13-15H,6-11H2,1-5H3/t13-,14-,15+/m1/s1.

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

tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 618.96 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).