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

C27H23FN8OS — CID 163239596

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

2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239596) has the molecular formula C27H23FN8OS and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 163239596
• Molecular Formula: C27H23FN8OS
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3cnc(N4CC(O)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C27H23FN8OS/c1-3-21-25(34(2)27-33-24(22(10-29)38-27)16-4-7-19(28)8-5-16)36-13-17(6-9-23(36)32-21)18-11-30-26(31-12-18)35-14-20(37)15-35/h4-9,11-13,20,37H,3,14-15H2,1-2H3
• InChIKey: VZWYODIXWVOPAX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239596) is 2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-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-(3-hydroxyazetidin-1-yl)pyrimidin-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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(N4CC(O)C4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is VZWYODIXWVOPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8OS/c1-3-21-25(34(2)27-33-24(22(10-29)38-27)16-4-7-19(28)8-5-16)36-13-17(6-9-23(36)32-21)18-11-30-26(31-12-18)35-14-20(37)15-35/h4-9,11-13,20,37H,3,14-15H2,1-2H3.

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

2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 526.60 g/mol, XLogP of 4.44, 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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163239596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).