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

C28H32BrFN6O2S — CID 11541798

About 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11541798) has the molecular formula C28H32BrFN6O2S and a molecular weight of 615.57 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 11541798
• Molecular Formula: C28H32BrFN6O2S
• Molecular Weight: 615.57 g/mol
• Exact Mass: 614.15
• IUPAC Name: 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CC1(C)C(=O)NC(=O)N1CCNc1ncc(Br)c(-c2cc(CCN3CCCC3)c(Cc3ccc(F)cc3)s2)n1
• InChI: InChI=1S/C28H32BrFN6O2S/c1-28(2)25(37)34-27(38)36(28)14-10-31-26-32-17-21(29)24(33-26)23-16-19(9-13-35-11-3-4-12-35)22(39-23)15-18-5-7-20(30)8-6-18/h5-8,16-17H,3-4,9-15H2,1-2H3,(H,31,32,33)(H,34,37,38)
• InChIKey: SYWLSZMEKZWRKF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11541798) is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)C(=O)NC(=O)N1CCNc1ncc(Br)c(-c2cc(CCN3CCCC3)c(Cc3ccc(F)cc3)s2)n1.

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

The InChIKey is SYWLSZMEKZWRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrFN6O2S/c1-28(2)25(37)34-27(38)36(28)14-10-31-26-32-17-21(29)24(33-26)23-16-19(9-13-35-11-3-4-12-35)22(39-23)15-18-5-7-20(30)8-6-18/h5-8,16-17H,3-4,9-15H2,1-2H3,(H,31,32,33)(H,34,37,38).

What are the key properties of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 615.57 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11541798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).