1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C24H29FN6O3S — CID 11533414

IUPAC1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)NCCOc1ccc2sc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3F)cc2c1
InChIInChI=1S/C24H29FN6O3S/c1-14(2)26-8-10-34-16-5-6-18-15(11-16)12-19(35-18)20-17(25)13-28-22(29-20)27-7-9-31-23(33)30-21(32)24(31,3)4/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28,29)(H,30,32,33)
InChIKeyXMCVEHREMCKSPU-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.62
Rot. Bonds10

About 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11533414) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11533414
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)NCCOc1ccc2sc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3F)cc2c1
InChIInChI=1S/C24H29FN6O3S/c1-14(2)26-8-10-34-16-5-6-18-15(11-16)12-19(35-18)20-17(25)13-28-22(29-20)27-7-9-31-23(33)30-21(32)24(31,3)4/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28,29)(H,30,32,33)
InChIKeyXMCVEHREMCKSPU-UHFFFAOYSA-N
XLogP3.62
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11533414) is 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC(C)NCCOc1ccc2sc(-c3nc(NCCN4C(=O)NC(=O)C4(C)C)ncc3F)cc2c1.
What is the InChIKey of 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is XMCVEHREMCKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-14(2)26-8-10-34-16-5-6-18-15(11-16)12-19(35-18)20-17(25)13-28-22(29-20)27-7-9-31-23(33)30-21(32)24(31,3)4/h5-6,11-14,26H,7-10H2,1-4H3,(H,27,28,29)(H,30,32,33).
What are the key properties of 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 500.60 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-fluoro-4-[5-[2-(propan-2-ylamino)ethoxy]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11533414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).