1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

C24H24F2N4O3 — CID 59174420

IUPAC1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)cc1F
InChIInChI=1S/C24H24F2N4O3/c1-15(2)11-21(31)16-5-4-6-17(12-16)28-23-20(26)14-27-24(30-23)29-18-7-8-22(19(25)13-18)33-10-9-32-3/h4-8,11-14H,9-10H2,1-3H3,(H2,27,28,29,30)
InChIKeyAUYPDZXSORSNRJ-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.42
Rot. Bonds10

About 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 59174420) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID59174420
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)cc1F
InChIInChI=1S/C24H24F2N4O3/c1-15(2)11-21(31)16-5-4-6-17(12-16)28-23-20(26)14-27-24(30-23)29-18-7-8-22(19(25)13-18)33-10-9-32-3/h4-8,11-14H,9-10H2,1-3H3,(H2,27,28,29,30)
InChIKeyAUYPDZXSORSNRJ-UHFFFAOYSA-N
XLogP5.42
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (CID 59174420) is 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)cc1F.
What is the InChIKey of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is AUYPDZXSORSNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-15(2)11-21(31)16-5-4-6-17(12-16)28-23-20(26)14-27-24(30-23)29-18-7-8-22(19(25)13-18)33-10-9-32-3/h4-8,11-14H,9-10H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 454.48 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 59174420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).