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

C29H34BrFN6O3S — CID 11556467

IUPAC1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1CCNc1ncc(Br)c(-c2cc(CCN3CCCC3CO)c(Cc3ccc(F)cc3)s2)n1
InChIInChI=1S/C29H34BrFN6O3S/c1-29(2)26(39)35-28(40)37(29)13-10-32-27-33-16-22(30)25(34-27)24-15-19(9-12-36-11-3-4-21(36)17-38)23(41-24)14-18-5-7-20(31)8-6-18/h5-8,15-16,21,38H,3-4,9-14,17H2,1-2H3,(H,32,33,34)(H,35,39,40)
InChIKeyNBBZFIUXPRZRTB-UHFFFAOYSA-N
MW645.60 g/mol
LogP4.44
Rot. Bonds11

About 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11556467) has the molecular formula C29H34BrFN6O3S and a molecular weight of 645.60 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11556467
Molecular FormulaC29H34BrFN6O3S
Molecular Weight645.60 g/mol
Exact Mass644.16
IUPAC Name1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1CCNc1ncc(Br)c(-c2cc(CCN3CCCC3CO)c(Cc3ccc(F)cc3)s2)n1
InChIInChI=1S/C29H34BrFN6O3S/c1-29(2)26(39)35-28(40)37(29)13-10-32-27-33-16-22(30)25(34-27)24-15-19(9-12-36-11-3-4-21(36)17-38)23(41-24)14-18-5-7-20(31)8-6-18/h5-8,15-16,21,38H,3-4,9-14,17H2,1-2H3,(H,32,33,34)(H,35,39,40)
InChIKeyNBBZFIUXPRZRTB-UHFFFAOYSA-N
XLogP4.44
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.60
LogP ≤ 54.44
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-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11556467) is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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(CCN3CCCC3CO)c(Cc3ccc(F)cc3)s2)n1.
What is the InChIKey of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is NBBZFIUXPRZRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrFN6O3S/c1-29(2)26(39)35-28(40)37(29)13-10-32-27-33-16-22(30)25(34-27)24-15-19(9-12-36-11-3-4-21(36)17-38)23(41-24)14-18-5-7-20(31)8-6-18/h5-8,15-16,21,38H,3-4,9-14,17H2,1-2H3,(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-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 645.60 g/mol, XLogP of 4.44, 11 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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11556467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).