N1-(4-(2-(4-Methoxybenzylamino)pyrimidin-4-yloxy)-3-fluorophenyl)-N3-(4-fluorophenyl)malonamide

HCID 59852883

Notes Reactions

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Basic information

Standard SMILES: COc1ccc(CNc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)n2)cc1
InChIKey: LEKLJFYPOAEEEU-UHFFFAOYSA-N
Molecular formula: C27H23F2N5O4
Average molar mass: 519.5 g/mol

Names & identifiers

Preferred name: N1-(4-(2-(4-Methoxybenzylamino)pyrimidin-4-yloxy)-3-fluorophenyl)-N3-(4-fluorophenyl)malonamide
IUPAC: N'-[3-fluoro-4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide

Names & synonyms

SCHEMBL1136844LEKLJFYPOAEEEU-UHFFFAOYSA-NN1-(4-(2-(4-Methoxybenzylamino)pyrimidin-4-yloxy)-3-fluorophenyl)-N3-(4-fluorophenyl)malonamide

Database identifiers

PubChem CID: 59852883

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 114 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 10
Heavy atoms: 38
Formal charge: 0
Complexity: 749

Related reactions

15 records

New reaction record

HRID 104315As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 213291As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 287628As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 306987As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1547422As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1552274As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1670210As reactantuspto-grants-2011_08

HRID 1670211As reactantuspto-grants-2011_08

Compound notes

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