2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde

C22H28N8O2S — CID 89208077

About 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde

2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde (PubChem CID 89208077) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde
• PubChem CID: 89208077
• Molecular Formula: C22H28N8O2S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde
• SMILES: CCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC=O)c4)cnc23)sn1)CC(C)(C)O
• InChI: InChI=1S/C22H28N8O2S/c1-5-28(14-22(3,4)32)13-17-8-19(33-27-17)26-20-21-23-10-18(30(21)11-15(2)25-20)16-9-24-29(12-16)6-7-31/h7-12,32H,5-6,13-14H2,1-4H3,(H,25,26)
• InChIKey: SGJWLTPJKDMFFJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 113.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde (CID 89208077) is 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde is CCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC=O)c4)cnc23)sn1)CC(C)(C)O.

What is the InChIKey of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde?

The InChIKey is SGJWLTPJKDMFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-5-28(14-22(3,4)32)13-17-8-19(33-27-17)26-20-21-23-10-18(30(21)11-15(2)25-20)16-9-24-29(12-16)6-7-31/h7-12,32H,5-6,13-14H2,1-4H3,(H,25,26).

What are the key properties of 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde?

2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde has a molecular weight of 468.59 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[[3-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 89208077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).