tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C19H22ClFN4O2S — CID 167510694

About tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 167510694) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 167510694
• Molecular Formula: C19H22ClFN4O2S
• Molecular Weight: 424.93 g/mol
• Exact Mass: 424.11
• IUPAC Name: tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
• SMILES: CSc1nc(C23CCN(C(=O)OC(C)(C)C)CC2C3)c2cnc(Cl)c(F)c2n1
• InChI: InChI=1S/C19H22ClFN4O2S/c1-18(2,3)27-17(26)25-6-5-19(7-10(19)9-25)14-11-8-22-15(20)12(21)13(11)23-16(24-14)28-4/h8,10H,5-7,9H2,1-4H3
• InChIKey: JVLLBJIXPWFXQK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.93
LogP ≤ 5	4.44
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 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 167510694) is tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CSc1nc(C23CCN(C(=O)OC(C)(C)C)CC2C3)c2cnc(Cl)c(F)c2n1.

What is the InChIKey of tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is JVLLBJIXPWFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-18(2,3)27-17(26)25-6-5-19(7-10(19)9-25)14-11-8-22-15(20)12(21)13(11)23-16(24-14)28-4/h8,10H,5-7,9H2,1-4H3.

What are the key properties of tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?

tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 167510694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).