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]acetic acid

C31H29FN8O2S — CID 163239469

About 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]acetic acid

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]acetic acid (PubChem CID 163239469) has the molecular formula C31H29FN8O2S and a molecular weight of 596.69 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

• Compound Name: 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]acetic acid
• PubChem CID: 163239469
• Molecular Formula: C31H29FN8O2S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.21
• IUPAC Name: 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]acetic acid
• SMILES: CCc1nc2ccc(-c3cnc(C4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C31H29FN8O2S/c1-3-24-30(38(2)31-37-28(25(14-33)43-31)19-4-7-23(32)8-5-19)40-17-21(6-9-26(40)36-24)22-15-34-29(35-16-22)20-10-12-39(13-11-20)18-27(41)42/h4-9,15-17,20H,3,10-13,18H2,1-2H3,(H,41,42)
• InChIKey: LYCCWWDWSUSOBT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 123.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?

The IUPAC name of 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]acetic acid (CID 163239469) is 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]acetic acid.

What is the SMILES notation for 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]acetic acid?

The canonical SMILES for 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]acetic acid is CCc1nc2ccc(-c3cnc(C4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 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]acetic acid?

The InChIKey is LYCCWWDWSUSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2S/c1-3-24-30(38(2)31-37-28(25(14-33)43-31)19-4-7-23(32)8-5-19)40-17-21(6-9-26(40)36-24)22-15-34-29(35-16-22)20-10-12-39(13-11-20)18-27(41)42/h4-9,15-17,20H,3,10-13,18H2,1-2H3,(H,41,42).

What are the key properties of 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]acetic acid?

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]acetic acid has a molecular weight of 596.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]acetic acid is sourced from PubChem (CID 163239469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).