tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate

C29H35FN6O3S — CID 90446883

About tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 90446883) has the molecular formula C29H35FN6O3S and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
• PubChem CID: 90446883
• Molecular Formula: C29H35FN6O3S
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.25
• IUPAC Name: tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
• InChI: InChI=1S/C29H35FN6O3S/c1-6-22-26(33(5)27-32-25(23(18-37)40-27)19-7-9-20(30)10-8-19)36-17-21(11-12-24(36)31-22)34-13-15-35(16-14-34)28(38)39-29(2,3)4/h7-12,17,37H,6,13-16,18H2,1-5H3
• InChIKey: CIIDADLHVDZRGC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 86.44 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	566.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (CID 90446883) is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1.

What is the InChIKey of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

The InChIKey is CIIDADLHVDZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3S/c1-6-22-26(33(5)27-32-25(23(18-37)40-27)19-7-9-20(30)10-8-19)36-17-21(11-12-24(36)31-22)34-13-15-35(16-14-34)28(38)39-29(2,3)4/h7-12,17,37H,6,13-16,18H2,1-5H3.

What are the key properties of tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 566.70 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90446883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).