tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C27H33N7O3S — CID 165126312

About tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 165126312) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 165126312
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: Cc1cn2nc(-c3cc(=O)n4cc(N5CCC6(CCN(C(=O)OC(C)(C)C)CC6)C5)sc4n3)cc(C)c2n1
• InChI: InChI=1S/C27H33N7O3S/c1-17-12-20(30-34-14-18(2)28-23(17)34)19-13-21(35)33-15-22(38-24(33)29-19)32-11-8-27(16-32)6-9-31(10-7-27)25(36)37-26(3,4)5/h12-15H,6-11,16H2,1-5H3
• InChIKey: POYGVFUDQOVXMC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 165126312) is tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is Cc1cn2nc(-c3cc(=O)n4cc(N5CCC6(CCN(C(=O)OC(C)(C)C)CC6)C5)sc4n3)cc(C)c2n1.

What is the InChIKey of tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is POYGVFUDQOVXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-17-12-20(30-34-14-18(2)28-23(17)34)19-13-21(35)33-15-22(38-24(33)29-19)32-11-8-27(16-32)6-9-31(10-7-27)25(36)37-26(3,4)5/h12-15H,6-11,16H2,1-5H3.

What are the key properties of tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 165126312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).