1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

C23H23FN4O2 — CID 139565429

IUPAC1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/C23H23FN4O2/c1-4-30-19-10-6-9-18(13-19)27-23-25-14-20(24)22(28-23)26-17-8-5-7-16(12-17)21(29)11-15(2)3/h5-14H,4H2,1-3H3,(H2,25,26,27,28)
InChIKeyGLZYACFCOWTFDD-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.65
Rot. Bonds8

About 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 139565429) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID139565429
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/C23H23FN4O2/c1-4-30-19-10-6-9-18(13-19)27-23-25-14-20(24)22(28-23)26-17-8-5-7-16(12-17)21(29)11-15(2)3/h5-14H,4H2,1-3H3,(H2,25,26,27,28)
InChIKeyGLZYACFCOWTFDD-UHFFFAOYSA-N
XLogP5.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (CID 139565429) is 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is GLZYACFCOWTFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-4-30-19-10-6-9-18(13-19)27-23-25-14-20(24)22(28-23)26-17-8-5-7-16(12-17)21(29)11-15(2)3/h5-14H,4H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 406.46 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 139565429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).