5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one

C25H26FN7O2 — CID 10174111

IUPAC5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
SMILESCN(c1ccc(N)cc1)c1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2N2CCOCC2)n1
InChIInChI=1S/C25H26FN7O2/c1-30(20-9-7-19(27)8-10-20)25-28-12-11-21(29-25)23-22(17-3-5-18(26)6-4-17)24(34)31(2)33(23)32-13-15-35-16-14-32/h3-12H,13-16,27H2,1-2H3
InChIKeyIJYVPUQCFWYYFH-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.77
Rot. Bonds5

About 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one

5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one (PubChem CID 10174111) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one.

Molecular Properties

Compound Name5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
PubChem CID10174111
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
SMILESCN(c1ccc(N)cc1)c1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2N2CCOCC2)n1
InChIInChI=1S/C25H26FN7O2/c1-30(20-9-7-19(27)8-10-20)25-28-12-11-21(29-25)23-22(17-3-5-18(26)6-4-17)24(34)31(2)33(23)32-13-15-35-16-14-32/h3-12H,13-16,27H2,1-2H3
InChIKeyIJYVPUQCFWYYFH-UHFFFAOYSA-N
XLogP2.77
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The IUPAC name of 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one (CID 10174111) is 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one.
What is the SMILES notation for 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The canonical SMILES for 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one is CN(c1ccc(N)cc1)c1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2N2CCOCC2)n1.
What is the InChIKey of 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The InChIKey is IJYVPUQCFWYYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-30(20-9-7-19(27)8-10-20)25-28-12-11-21(29-25)23-22(17-3-5-18(26)6-4-17)24(34)31(2)33(23)32-13-15-35-16-14-32/h3-12H,13-16,27H2,1-2H3.
What are the key properties of 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one has a molecular weight of 475.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one is sourced from PubChem (CID 10174111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).