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]piperidin-1-yl]acetate

C33H33FN8O2S — CID 163239421

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]piperidin-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]piperidin-1-yl]acetate (PubChem CID 163239421) has the molecular formula C33H33FN8O2S and a molecular weight of 624.75 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]piperidin-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]piperidin-1-yl]acetate
• PubChem CID: 163239421
• Molecular Formula: C33H33FN8O2S
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.24
• 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]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(c2ncc(-c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)cn2)CC1
• InChI: InChI=1S/C33H33FN8O2S/c1-4-26-32(40(3)33-39-30(27(16-35)45-33)21-6-9-25(34)10-7-21)42-19-23(8-11-28(42)38-26)24-17-36-31(37-18-24)22-12-14-41(15-13-22)20-29(43)44-5-2/h6-11,17-19,22H,4-5,12-15,20H2,1-3H3
• InChIKey: ZLKXLOZBZRGLIL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 112.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]piperidin-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]piperidin-1-yl]acetate (CID 163239421) 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]piperidin-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]piperidin-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]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(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]piperidin-1-yl]acetate?

The InChIKey is ZLKXLOZBZRGLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2S/c1-4-26-32(40(3)33-39-30(27(16-35)45-33)21-6-9-25(34)10-7-21)42-19-23(8-11-28(42)38-26)24-17-36-31(37-18-24)22-12-14-41(15-13-22)20-29(43)44-5-2/h6-11,17-19,22H,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]piperidin-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]piperidin-1-yl]acetate has a molecular weight of 624.75 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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]piperidin-1-yl]acetate is sourced from PubChem (CID 163239421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).