2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde

C22H23F2N7O2S — CID 174529176

IUPAC2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)C(C(=O)C=O)NCN1CCNc1ncc(F)c(-c2cnc(Nc3ccc(F)cc3)s2)n1
InChIInChI=1S/C22H23F2N7O2S/c1-22(2)19(16(33)11-32)28-12-31(22)8-7-25-20-26-9-15(24)18(30-20)17-10-27-21(34-17)29-14-5-3-13(23)4-6-14/h3-6,9-11,19,28H,7-8,12H2,1-2H3,(H,27,29)(H,25,26,30)
InChIKeyYKPXQVDXUGICLQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.81
Rot. Bonds9

About 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde

2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174529176) has the molecular formula C22H23F2N7O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174529176
Molecular FormulaC22H23F2N7O2S
Molecular Weight487.54 g/mol
Exact Mass487.16
IUPAC Name2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)C(C(=O)C=O)NCN1CCNc1ncc(F)c(-c2cnc(Nc3ccc(F)cc3)s2)n1
InChIInChI=1S/C22H23F2N7O2S/c1-22(2)19(16(33)11-32)28-12-31(22)8-7-25-20-26-9-15(24)18(30-20)17-10-27-21(34-17)29-14-5-3-13(23)4-6-14/h3-6,9-11,19,28H,7-8,12H2,1-2H3,(H,27,29)(H,25,26,30)
InChIKeyYKPXQVDXUGICLQ-UHFFFAOYSA-N
XLogP2.81
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde (CID 174529176) is 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is CC1(C)C(C(=O)C=O)NCN1CCNc1ncc(F)c(-c2cnc(Nc3ccc(F)cc3)s2)n1.
What is the InChIKey of 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is YKPXQVDXUGICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2S/c1-22(2)19(16(33)11-32)28-12-31(22)8-7-25-20-26-9-15(24)18(30-20)17-10-27-21(34-17)29-14-5-3-13(23)4-6-14/h3-6,9-11,19,28H,7-8,12H2,1-2H3,(H,27,29)(H,25,26,30).
What are the key properties of 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde?
2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 487.54 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[5-fluoro-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).