[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate

C35H36FN11O3S — CID 164728803

About [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate

[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate (PubChem CID 164728803) has the molecular formula C35H36FN11O3S and a molecular weight of 709.81 g/mol. Its IUPAC name is [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate.

Molecular Properties

• Compound Name: [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate
• PubChem CID: 164728803
• Molecular Formula: C35H36FN11O3S
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.27
• IUPAC Name: [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate
• SMILES: CCc1nc2ccc(-c3cnc(N4CCN(C5CCNCC5)C(OC(=O)C(N)=O)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C35H36FN11O3S/c1-3-26-32(44(2)35-43-30(27(16-37)51-35)21-4-7-24(36)8-5-21)47-19-22(6-9-28(47)42-26)23-17-40-34(41-18-23)45-14-15-46(25-10-12-39-13-11-25)29(20-45)50-33(49)31(38)48/h4-9,17-19,25,29,39H,3,10-15,20H2,1-2H3,(H2,38,48)
• InChIKey: IBKDGMRMBGRSDN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 170.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate?

The IUPAC name of [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate (CID 164728803) is [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate.

What is the SMILES notation for [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate?

The canonical SMILES for [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate is CCc1nc2ccc(-c3cnc(N4CCN(C5CCNCC5)C(OC(=O)C(N)=O)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate?

The InChIKey is IBKDGMRMBGRSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN11O3S/c1-3-26-32(44(2)35-43-30(27(16-37)51-35)21-4-7-24(36)8-5-21)47-19-22(6-9-28(47)42-26)23-17-40-34(41-18-23)45-14-15-46(25-10-12-39-13-11-25)29(20-45)50-33(49)31(38)48/h4-9,17-19,25,29,39H,3,10-15,20H2,1-2H3,(H2,38,48).

What are the key properties of [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate?

[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate has a molecular weight of 709.81 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1-piperidin-4-ylpiperazin-2-yl] 2-amino-2-oxoacetate is sourced from PubChem (CID 164728803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).