ethyl 2-[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]piperazin-1-yl]acetate

C32H32FN9O2S — CID 164728824

About ethyl 2-[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]piperazin-1-yl]acetate

ethyl 2-[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]piperazin-1-yl]acetate (PubChem CID 164728824) has the molecular formula C32H32FN9O2S and a molecular weight of 625.73 g/mol. Its IUPAC name is ethyl 2-[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]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[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]piperazin-1-yl]acetate
• PubChem CID: 164728824
• Molecular Formula: C32H32FN9O2S
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.24
• IUPAC Name: ethyl 2-[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]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2ncc(-c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)cn2)CC1
• InChI: InChI=1S/C32H32FN9O2S/c1-4-25-30(39(3)32-38-29(26(16-34)45-32)21-6-9-24(33)10-7-21)42-19-22(8-11-27(42)37-25)23-17-35-31(36-18-23)41-14-12-40(13-15-41)20-28(43)44-5-2/h6-11,17-19H,4-5,12-15,20H2,1-3H3
• InChIKey: ZDAJGQLVHYURLI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 115.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[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]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[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]piperazin-1-yl]acetate (CID 164728824) is ethyl 2-[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]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[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]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[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]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ncc(-c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)cn2)CC1.

What is the InChIKey of ethyl 2-[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]piperazin-1-yl]acetate?

The InChIKey is ZDAJGQLVHYURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O2S/c1-4-25-30(39(3)32-38-29(26(16-34)45-32)21-6-9-24(33)10-7-21)42-19-22(8-11-27(42)37-25)23-17-35-31(36-18-23)41-14-12-40(13-15-41)20-28(43)44-5-2/h6-11,17-19H,4-5,12-15,20H2,1-3H3.

What are the key properties of ethyl 2-[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]piperazin-1-yl]acetate?

ethyl 2-[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]piperazin-1-yl]acetate has a molecular weight of 625.73 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[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]piperazin-1-yl]acetate is sourced from PubChem (CID 164728824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).