tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate

C24H26F2N6O3S — CID 170554640

About tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 170554640) has the molecular formula C24H26F2N6O3S and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 170554640
• Molecular Formula: C24H26F2N6O3S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.18
• IUPAC Name: tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: Cc1cn2nc(-c3nc4sc(C5CCN(C(=O)OC(C)(C)C)CC5(F)F)cc4c(=O)[nH]3)cc(C)c2n1
• InChI: InChI=1S/C24H26F2N6O3S/c1-12-8-16(30-32-10-13(2)27-19(12)32)18-28-20(33)14-9-17(36-21(14)29-18)15-6-7-31(11-24(15,25)26)22(34)35-23(3,4)5/h8-10,15H,6-7,11H2,1-5H3,(H,28,29,33)
• InChIKey: DPZJWXBPNSDDGR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate (CID 170554640) is tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate is Cc1cn2nc(-c3nc4sc(C5CCN(C(=O)OC(C)(C)C)CC5(F)F)cc4c(=O)[nH]3)cc(C)c2n1.

What is the InChIKey of tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is DPZJWXBPNSDDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3S/c1-12-8-16(30-32-10-13(2)27-19(12)32)18-28-20(33)14-9-17(36-21(14)29-18)15-6-7-31(11-24(15,25)26)22(34)35-23(3,4)5/h8-10,15H,6-7,11H2,1-5H3,(H,28,29,33).

What are the key properties of tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 170554640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).