2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H26FN9S — CID 163239374

About 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239374) has the molecular formula C28H26FN9S and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 163239374
• Molecular Formula: C28H26FN9S
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3cnc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H26FN9S/c1-3-22-26(36(2)28-35-25(23(14-30)39-28)18-4-7-21(29)8-5-18)38-17-19(6-9-24(38)34-22)20-15-32-27(33-16-20)37-12-10-31-11-13-37/h4-9,15-17,31H,3,10-13H2,1-2H3
• InChIKey: CIWCWDIMTGQBIG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239374) is 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is CIWCWDIMTGQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9S/c1-3-22-26(36(2)28-35-25(23(14-30)39-28)18-4-7-21(29)8-5-18)38-17-19(6-9-24(38)34-22)20-15-32-27(33-16-20)37-12-10-31-11-13-37/h4-9,15-17,31H,3,10-13H2,1-2H3.

What are the key properties of 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 539.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163239374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).