tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate

C29H32FN7O2S — CID 122422196

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate (PubChem CID 122422196) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate
• PubChem CID: 122422196
• Molecular Formula: C29H32FN7O2S
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.23
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate
• SMILES: CCc1nc2cnc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NCc1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H32FN7O2S/c1-5-21-27(33-16-25-35-26(23(14-31)40-25)19-6-8-20(30)9-7-19)37-17-22(32-15-24(37)34-21)18-10-12-36(13-11-18)28(38)39-29(2,3)4/h6-9,15,17-18,33H,5,10-13,16H2,1-4H3
• InChIKey: CCYZXKJJHMBYDP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 108.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate (CID 122422196) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate is CCc1nc2cnc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NCc1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate?

The InChIKey is CCYZXKJJHMBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-5-21-27(33-16-25-35-26(23(14-31)40-25)19-6-8-20(30)9-7-19)37-17-22(32-15-24(37)34-21)18-10-12-36(13-11-18)28(38)39-29(2,3)4/h6-9,15,17-18,33H,5,10-13,16H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-2-ethylimidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122422196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).