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

C28H33BrFN7O2S — CID 11606993

IUPAC1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1CCNc1ncc(Br)c(-c2cc(CCN3CCNCC3)c(Cc3ccc(F)cc3)s2)n1
InChIInChI=1S/C28H33BrFN7O2S/c1-28(2)25(38)35-27(39)37(28)14-10-32-26-33-17-21(29)24(34-26)23-16-19(7-11-36-12-8-31-9-13-36)22(40-23)15-18-3-5-20(30)6-4-18/h3-6,16-17,31H,7-15H2,1-2H3,(H,32,33,34)(H,35,38,39)
InChIKeySGBZOMGPMNKYNB-UHFFFAOYSA-N
MW630.59 g/mol
LogP3.89
Rot. Bonds10

About 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-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-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11606993) has the molecular formula C28H33BrFN7O2S and a molecular weight of 630.59 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11606993
Molecular FormulaC28H33BrFN7O2S
Molecular Weight630.59 g/mol
Exact Mass629.16
IUPAC Name1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1CCNc1ncc(Br)c(-c2cc(CCN3CCNCC3)c(Cc3ccc(F)cc3)s2)n1
InChIInChI=1S/C28H33BrFN7O2S/c1-28(2)25(38)35-27(39)37(28)14-10-32-26-33-17-21(29)24(34-26)23-16-19(7-11-36-12-8-31-9-13-36)22(40-23)15-18-3-5-20(30)6-4-18/h3-6,16-17,31H,7-15H2,1-2H3,(H,32,33,34)(H,35,38,39)
InChIKeySGBZOMGPMNKYNB-UHFFFAOYSA-N
XLogP3.89
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-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-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11606993) is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-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-piperazin-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-piperazin-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(CCN3CCNCC3)c(Cc3ccc(F)cc3)s2)n1.
What is the InChIKey of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is SGBZOMGPMNKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrFN7O2S/c1-28(2)25(38)35-27(39)37(28)14-10-32-26-33-17-21(29)24(34-26)23-16-19(7-11-36-12-8-31-9-13-36)22(40-23)15-18-3-5-20(30)6-4-18/h3-6,16-17,31H,7-15H2,1-2H3,(H,32,33,34)(H,35,38,39).
What are the key properties of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-(2-piperazin-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-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 630.59 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 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-piperazin-1-ylethyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11606993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).