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

C30H33FN8O2S — CID 90421065

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

2-[[2-ethyl-6-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 90421065) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-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-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 90421065
• Molecular Formula: C30H33FN8O2S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[[2-ethyl-6-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H33FN8O2S/c1-3-24-29(35(2)30-34-28(25(14-32)42-30)21-4-6-22(31)7-5-21)39-17-23(8-9-26(39)33-24)37-12-10-36(11-13-37)18-27(41)38-15-20(16-38)19-40/h4-9,17,20,40H,3,10-13,15-16,18-19H2,1-2H3
• InChIKey: QVCVIVHIBXCAGR-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-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-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 90421065) is 2-[[2-ethyl-6-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-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-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-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-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(N3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is QVCVIVHIBXCAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-3-24-29(35(2)30-34-28(25(14-32)42-30)21-4-6-22(31)7-5-21)39-17-23(8-9-26(39)33-24)37-12-10-36(11-13-37)18-27(41)38-15-20(16-38)19-40/h4-9,17,20,40H,3,10-13,15-16,18-19H2,1-2H3.

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

2-[[2-ethyl-6-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 588.71 g/mol, XLogP of 3.37, 8 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-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90421065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).