3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C23H25F2N7O3S — CID 69331281

IUPAC3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCNc2ncc(F)c(-c3cnc(N(CCCO)c4ccc(F)cc4)s3)n2)C1=O
InChIInChI=1S/C23H25F2N7O3S/c1-23(2)19(34)32(21(35)30-23)10-8-26-20-27-12-16(25)18(29-20)17-13-28-22(36-17)31(9-3-11-33)15-6-4-14(24)5-7-15/h4-7,12-13,33H,3,8-11H2,1-2H3,(H,30,35)(H,26,27,29)
InChIKeyYWZGXNXAHJTMIZ-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.14
Rot. Bonds10

About 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 69331281) has the molecular formula C23H25F2N7O3S and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID69331281
Molecular FormulaC23H25F2N7O3S
Molecular Weight517.56 g/mol
Exact Mass517.17
IUPAC Name3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCNc2ncc(F)c(-c3cnc(N(CCCO)c4ccc(F)cc4)s3)n2)C1=O
InChIInChI=1S/C23H25F2N7O3S/c1-23(2)19(34)32(21(35)30-23)10-8-26-20-27-12-16(25)18(29-20)17-13-28-22(36-17)31(9-3-11-33)15-6-4-14(24)5-7-15/h4-7,12-13,33H,3,8-11H2,1-2H3,(H,30,35)(H,26,27,29)
InChIKeyYWZGXNXAHJTMIZ-UHFFFAOYSA-N
XLogP3.14
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 69331281) is 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCNc2ncc(F)c(-c3cnc(N(CCCO)c4ccc(F)cc4)s3)n2)C1=O.
What is the InChIKey of 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is YWZGXNXAHJTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O3S/c1-23(2)19(34)32(21(35)30-23)10-8-26-20-27-12-16(25)18(29-20)17-13-28-22(36-17)31(9-3-11-33)15-6-4-14(24)5-7-15/h4-7,12-13,33H,3,8-11H2,1-2H3,(H,30,35)(H,26,27,29).
What are the key properties of 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 517.56 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-fluoro-4-[2-[4-fluoro-N-(3-hydroxypropyl)anilino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 69331281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).