1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C29H35BrFN7O2S — CID 11563650

About 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11563650) has the molecular formula C29H35BrFN7O2S and a molecular weight of 644.62 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 11563650
• Molecular Formula: C29H35BrFN7O2S
• Molecular Weight: 644.62 g/mol
• Exact Mass: 643.17
• IUPAC Name: 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CN1CCN(CCc2cc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3Br)sc2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H35BrFN7O2S/c1-29(2)26(39)35-28(40)38(29)11-9-32-27-33-18-22(30)25(34-27)24-17-20(8-10-37-14-12-36(3)13-15-37)23(41-24)16-19-4-6-21(31)7-5-19/h4-7,17-18H,8-16H2,1-3H3,(H,32,33,34)(H,35,39,40)
• InChIKey: BWMBYJUBWFJWII-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11563650) is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CN1CCN(CCc2cc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3Br)sc2Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is BWMBYJUBWFJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN7O2S/c1-29(2)26(39)35-28(40)38(29)11-9-32-27-33-18-22(30)25(34-27)24-17-20(8-10-37-14-12-36(3)13-15-37)23(41-24)16-19-4-6-21(31)7-5-19/h4-7,17-18H,8-16H2,1-3H3,(H,32,33,34)(H,35,39,40).

What are the key properties of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 644.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11563650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).