tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate

C25H33N7O2S — CID 89361766

About tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate (PubChem CID 89361766) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 89361766
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate
• SMILES: C=C/C(=C\N(C)C)c1cnc2c(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ns3)nccn12
• InChI: InChI=1S/C25H33N7O2S/c1-7-17(16-30(5)6)20-15-27-23-22(26-10-13-32(20)23)28-21-14-19(29-35-21)18-8-11-31(12-9-18)24(33)34-25(2,3)4/h7,10,13-16,18H,1,8-9,11-12H2,2-6H3,(H,26,28)/b17-16+
• InChIKey: OKKUWKZBWBSPMA-WUKNDPDISA-N
• XLogP: 5.13
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate (CID 89361766) is tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate is C=C/C(=C\N(C)C)c1cnc2c(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ns3)nccn12.

What is the InChIKey of tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate?

The InChIKey is OKKUWKZBWBSPMA-WUKNDPDISA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-7-17(16-30(5)6)20-15-27-23-22(26-10-13-32(20)23)28-21-14-19(29-35-21)18-8-11-31(12-9-18)24(33)34-25(2,3)4/h7,10,13-16,18H,1,8-9,11-12H2,2-6H3,(H,26,28)/b17-16+.

What are the key properties of tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89361766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).