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]piperazine-1-carboxylate

C33H34FN9O2S — CID 163239539

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]piperazine-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]piperazine-1-carboxylate (PubChem CID 163239539) has the molecular formula C33H34FN9O2S and a molecular weight of 639.76 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]piperazine-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]piperazine-1-carboxylate
• PubChem CID: 163239539
• Molecular Formula: C33H34FN9O2S
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.25
• 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]piperazine-1-carboxylate
• SMILES: CCc1nc2ccc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C33H34FN9O2S/c1-6-25-29(40(5)31-39-28(26(17-35)46-31)21-7-10-24(34)11-8-21)43-20-22(9-12-27(43)38-25)23-18-36-30(37-19-23)41-13-15-42(16-14-41)32(44)45-33(2,3)4/h7-12,18-20H,6,13-16H2,1-5H3
• InChIKey: HIBJVEMRHZPUEG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 115.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]piperazine-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]piperazine-1-carboxylate (CID 163239539) 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]piperazine-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]piperazine-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]piperazine-1-carboxylate is CCc1nc2ccc(-c3cnc(N4CCN(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]piperazine-1-carboxylate?

The InChIKey is HIBJVEMRHZPUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O2S/c1-6-25-29(40(5)31-39-28(26(17-35)46-31)21-7-10-24(34)11-8-21)43-20-22(9-12-27(43)38-25)23-18-36-30(37-19-23)41-13-15-42(16-14-41)32(44)45-33(2,3)4/h7-12,18-20H,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]piperazine-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]piperazine-1-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 11 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]piperazine-1-carboxylate is sourced from PubChem (CID 163239539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).