4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

C23H23FN6O2 — CID 46347828

IUPAC4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/Cc2ccc(F)cc2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H23FN6O2/c24-19-6-2-17(3-7-19)16-27-23(28-20-8-4-18(5-9-20)21(31)32)30-14-12-29(13-15-30)22-25-10-1-11-26-22/h1-11H,12-16H2,(H,27,28)(H,31,32)
InChIKeyOBBQCLOAMHDKTP-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.10
Rot. Bonds5

About 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid

4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (PubChem CID 46347828) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
PubChem CID46347828
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/Cc2ccc(F)cc2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H23FN6O2/c24-19-6-2-17(3-7-19)16-27-23(28-20-8-4-18(5-9-20)21(31)32)30-14-12-29(13-15-30)22-25-10-1-11-26-22/h1-11H,12-16H2,(H,27,28)(H,31,32)
InChIKeyOBBQCLOAMHDKTP-UHFFFAOYSA-N
XLogP3.10
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347819
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
N-(4-fluorophenyl)-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylsulfanyl]acetamide
CID 39080442
4-[[N-benzyl-C-[4-(4-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059941
4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347734
4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059981
3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801198
4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060134
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060342
4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347748
4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide
CID 16719474

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid (CID 46347828) is 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is O=C(O)c1ccc(N/C(=N/Cc2ccc(F)cc2)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
The InChIKey is OBBQCLOAMHDKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c24-19-6-2-17(3-7-19)16-27-23(28-20-8-4-18(5-9-20)21(31)32)30-14-12-29(13-15-30)22-25-10-1-11-26-22/h1-11H,12-16H2,(H,27,28)(H,31,32).
What are the key properties of 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid?
4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid has a molecular weight of 434.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).