tert-butyl 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]piperidine-1-carboxylate

C34H35FN8O2S — CID 164728825

About tert-butyl 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]piperidine-1-carboxylate

tert-butyl 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]piperidine-1-carboxylate (PubChem CID 164728825) has the molecular formula C34H35FN8O2S and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl 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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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]piperidine-1-carboxylate
• PubChem CID: 164728825
• Molecular Formula: C34H35FN8O2S
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.26
• IUPAC Name: tert-butyl 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]piperidine-1-carboxylate
• SMILES: CCc1nc2ccc(-c3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C34H35FN8O2S/c1-6-26-31(41(5)32-40-29(27(17-36)46-32)21-7-10-25(35)11-8-21)43-20-23(9-12-28(43)39-26)24-18-37-30(38-19-24)22-13-15-42(16-14-22)33(44)45-34(2,3)4/h7-12,18-20,22H,6,13-16H2,1-5H3
• InChIKey: WCISFXKGJVOXHP-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 112.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 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]piperidine-1-carboxylate (CID 164728825) is tert-butyl 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]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 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]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 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]piperidine-1-carboxylate is CCc1nc2ccc(-c3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of tert-butyl 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]piperidine-1-carboxylate?

The InChIKey is WCISFXKGJVOXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O2S/c1-6-26-31(41(5)32-40-29(27(17-36)46-32)21-7-10-25(35)11-8-21)43-20-23(9-12-28(43)39-26)24-18-37-30(38-19-24)22-13-15-42(16-14-22)33(44)45-34(2,3)4/h7-12,18-20,22H,6,13-16H2,1-5H3.

What are the key properties of tert-butyl 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]piperidine-1-carboxylate?

tert-butyl 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]piperidine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]piperidine-1-carboxylate is sourced from PubChem (CID 164728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).