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

C24H30BrClFN5O2S — CID 169315677

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

tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315677) has the molecular formula C24H30BrClFN5O2S and a molecular weight of 586.96 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169315677
• Molecular Formula: C24H30BrClFN5O2S
• Molecular Weight: 586.96 g/mol
• Exact Mass: 585.10
• IUPAC Name: tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=CCC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30BrClFN5O2S/c1-6-8-9-14-15-11-10-13(32(15)23(33)34-24(3,4)5)12-31(14)21-16-18(28-22(30-21)35-7-2)17(27)20(26)29-19(16)25/h6,13-15H,1,7-12H2,2-5H3/t13-,14-,15+/m1/s1
• InChIKey: OFVPKNRUJBLPAB-KFWWJZLASA-N
• XLogP: 6.61
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315677) is tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=CCC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C.

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

The InChIKey is OFVPKNRUJBLPAB-KFWWJZLASA-N. The full InChI is InChI=1S/C24H30BrClFN5O2S/c1-6-8-9-14-15-11-10-13(32(15)23(33)34-24(3,4)5)12-31(14)21-16-18(28-22(30-21)35-7-2)17(27)20(26)29-19(16)25/h6,13-15H,1,7-12H2,2-5H3/t13-,14-,15+/m1/s1.

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

tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 586.96 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).