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

C32H41BrFN7O2S — CID 11707391

IUPAC1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)NCC1CCCN1CCc1cc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)sc1Cc1ccc(F)cc1
InChIInChI=1S/C32H41BrFN7O2S/c1-20(2)36-18-24-6-5-13-40(24)14-11-22-17-27(44-26(22)16-21-7-9-23(34)10-8-21)28-25(33)19-37-30(38-28)35-12-15-41-31(43)39-29(42)32(41,3)4/h7-10,17,19-20,24,36H,5-6,11-16,18H2,1-4H3,(H,35,37,38)(H,39,42,43)
InChIKeyQHWYDZYHDPUOBJ-UHFFFAOYSA-N
MW686.70 g/mol
LogP5.44
Rot. Bonds13

About 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11707391) has the molecular formula C32H41BrFN7O2S and a molecular weight of 686.70 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11707391
Molecular FormulaC32H41BrFN7O2S
Molecular Weight686.70 g/mol
Exact Mass685.22
IUPAC Name1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)NCC1CCCN1CCc1cc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)sc1Cc1ccc(F)cc1
InChIInChI=1S/C32H41BrFN7O2S/c1-20(2)36-18-24-6-5-13-40(24)14-11-22-17-27(44-26(22)16-21-7-9-23(34)10-8-21)28-25(33)19-37-30(38-28)35-12-15-41-31(43)39-29(42)32(41,3)4/h7-10,17,19-20,24,36H,5-6,11-16,18H2,1-4H3,(H,35,37,38)(H,39,42,43)
InChIKeyQHWYDZYHDPUOBJ-UHFFFAOYSA-N
XLogP5.44
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.70
LogP ≤ 55.44
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-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11707391) is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC(C)NCC1CCCN1CCc1cc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)sc1Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is QHWYDZYHDPUOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrFN7O2S/c1-20(2)36-18-24-6-5-13-40(24)14-11-22-17-27(44-26(22)16-21-7-9-23(34)10-8-21)28-25(33)19-37-30(38-28)35-12-15-41-31(43)39-29(42)32(41,3)4/h7-10,17,19-20,24,36H,5-6,11-16,18H2,1-4H3,(H,35,37,38)(H,39,42,43).
What are the key properties of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-[2-[(propan-2-ylamino)methyl]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-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 686.70 g/mol, XLogP of 5.44, 13 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-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11707391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).