1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

C19H21FN4O3 — CID 59174558

IUPAC1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1
InChIInChI=1S/C19H21FN4O3/c1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)
InChIKeyZIZGVHGZRPPXOW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.92
Rot. Bonds6

About 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 59174558) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID59174558
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1
InChIInChI=1S/C19H21FN4O3/c1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)
InChIKeyZIZGVHGZRPPXOW-UHFFFAOYSA-N
XLogP2.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 59174558) is 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.
What is the InChIKey of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZIZGVHGZRPPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23).
What are the key properties of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 372.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59174558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).