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

C19H23ClFN5O2S — CID 162766371

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

tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162766371) has the molecular formula C19H23ClFN5O2S and a molecular weight of 439.94 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 162766371
• Molecular Formula: C19H23ClFN5O2S
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.12
• IUPAC Name: tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CSc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1
• InChI: InChI=1S/C19H23ClFN5O2S/c1-19(2,3)28-18(27)26-10-5-6-11(26)9-25(8-10)16-12-7-22-15(20)13(21)14(12)23-17(24-16)29-4/h7,10-11H,5-6,8-9H2,1-4H3/t10-,11+
• InChIKey: MXUGMLSBQARSJZ-PHIMTYICSA-N
• XLogP: 4.13
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 162766371) is tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1.

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

The InChIKey is MXUGMLSBQARSJZ-PHIMTYICSA-N. The full InChI is InChI=1S/C19H23ClFN5O2S/c1-19(2,3)28-18(27)26-10-5-6-11(26)9-25(8-10)16-12-7-22-15(20)13(21)14(12)23-17(24-16)29-4/h7,10-11H,5-6,8-9H2,1-4H3/t10-,11+.

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

tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162766371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).