tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate

C25H32FN5O4 — CID 161138245

About tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 161138245) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 161138245
• Molecular Formula: C25H32FN5O4
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.24
• IUPAC Name: tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: COCCOc1cc(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C25H32FN5O4/c1-25(2,3)35-24(32)30-9-5-6-17(15-30)12-19-13-22(34-11-10-33-4)29-23(28-19)20-14-27-21-8-7-18(26)16-31(20)21/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3/t17-/m0/s1
• InChIKey: LNDJYBHQQAIIAM-KRWDZBQOSA-N
• XLogP: 4.15
• TPSA: 91.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 161138245) is tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate is COCCOc1cc(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is LNDJYBHQQAIIAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-25(2,3)35-24(32)30-9-5-6-17(15-30)12-19-13-22(34-11-10-33-4)29-23(28-19)20-14-27-21-8-7-18(26)16-31(20)21/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 161138245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).