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

C20H22ClFN4O2S — CID 168990745

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

tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 168990745) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 168990745
• Molecular Formula: C20H22ClFN4O2S
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.11
• IUPAC Name: tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: CSc1nc(C2=C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1
• InChI: InChI=1S/C20H22ClFN4O2S/c1-20(2,3)28-19(27)26-11-5-6-12(26)8-10(7-11)15-13-9-23-17(21)14(22)16(13)25-18(24-15)29-4/h7,9,11-12H,5-6,8H2,1-4H3/t11-,12+/m0/s1
• InChIKey: VKQMPQWEFHUFSW-NWDGAFQWSA-N
• XLogP: 5.09
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 168990745) is tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

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

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

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

The InChIKey is VKQMPQWEFHUFSW-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-20(2,3)28-19(27)26-11-5-6-12(26)8-10(7-11)15-13-9-23-17(21)14(22)16(13)25-18(24-15)29-4/h7,9,11-12H,5-6,8H2,1-4H3/t11-,12+/m0/s1.

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

tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 436.94 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 168990745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).