2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde

C23H24BrFN6O2S — CID 174529177

About 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde

2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174529177) has the molecular formula C23H24BrFN6O2S and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
• PubChem CID: 174529177
• Molecular Formula: C23H24BrFN6O2S
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.08
• IUPAC Name: 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
• SMILES: CC1(C)C(C(=O)C=O)NCN1CCNc1ncc(Br)c(-c2ncc(Cc3ccc(F)cc3)s2)n1
• InChI: InChI=1S/C23H24BrFN6O2S/c1-23(2)20(18(33)12-32)29-13-31(23)8-7-26-22-28-11-17(24)19(30-22)21-27-10-16(34-21)9-14-3-5-15(25)6-4-14/h3-6,10-12,20,29H,7-9,13H2,1-2H3,(H,26,28,30)
• InChIKey: WGDPULQUZVOLAI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (CID 174529177) is 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is CC1(C)C(C(=O)C=O)NCN1CCNc1ncc(Br)c(-c2ncc(Cc3ccc(F)cc3)s2)n1.

What is the InChIKey of 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

The InChIKey is WGDPULQUZVOLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN6O2S/c1-23(2)20(18(33)12-32)29-13-31(23)8-7-26-22-28-11-17(24)19(30-22)21-27-10-16(34-21)9-14-3-5-15(25)6-4-14/h3-6,10-12,20,29H,7-9,13H2,1-2H3,(H,26,28,30).

What are the key properties of 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?

2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 547.45 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174529177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).