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

C30H30FN9S — CID 163239526

About 2-[[2-ethyl-6-(4-ethyl-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-(4-ethyl-2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239526) has the molecular formula C30H30FN9S and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[[2-ethyl-6-(4-ethyl-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-(4-ethyl-2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 163239526
• Molecular Formula: C30H30FN9S
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[[2-ethyl-6-(4-ethyl-2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc(N2CCNCC2)ncc1-c1ccc2nc(CC)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)n2c1
• InChI: InChI=1S/C30H30FN9S/c1-4-23-22(17-34-29(36-23)39-14-12-33-13-15-39)20-8-11-26-35-24(5-2)28(40(26)18-20)38(3)30-37-27(25(16-32)41-30)19-6-9-21(31)10-7-19/h6-11,17-18,33H,4-5,12-15H2,1-3H3
• InChIKey: SUMVASIWOZPDGE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-(4-ethyl-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-(4-ethyl-2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239526) is 2-[[2-ethyl-6-(4-ethyl-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-(4-ethyl-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-(4-ethyl-2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc(N2CCNCC2)ncc1-c1ccc2nc(CC)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)n2c1.

What is the InChIKey of 2-[[2-ethyl-6-(4-ethyl-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 SUMVASIWOZPDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9S/c1-4-23-22(17-34-29(36-23)39-14-12-33-13-15-39)20-8-11-26-35-24(5-2)28(40(26)18-20)38(3)30-37-27(25(16-32)41-30)19-6-9-21(31)10-7-19/h6-11,17-18,33H,4-5,12-15H2,1-3H3.

What are the key properties of 2-[[2-ethyl-6-(4-ethyl-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-(4-ethyl-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 567.70 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-(4-ethyl-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 163239526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).