4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C22H32FIN8 — CID 111043439

IUPAC4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H31FN8.HI/c23-19-3-5-20(6-4-19)29-15-17-30(18-16-29)21(24)25-9-2-10-28-11-13-31(14-12-28)22-26-7-1-8-27-22;/h1,3-8H,2,9-18H2,(H2,24,25);1H
InChIKeyGFQPCTFHCSJPEP-UHFFFAOYSA-N
MW554.46 g/mol
LogP1.88
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111043439) has the molecular formula C22H32FIN8 and a molecular weight of 554.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111043439
Molecular FormulaC22H32FIN8
Molecular Weight554.46 g/mol
Exact Mass554.18
IUPAC Name4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H31FN8.HI/c23-19-3-5-20(6-4-19)29-15-17-30(18-16-29)21(24)25-9-2-10-28-11-13-31(14-12-28)22-26-7-1-8-27-22;/h1,3-8H,2,9-18H2,(H2,24,25);1H
InChIKeyGFQPCTFHCSJPEP-UHFFFAOYSA-N
XLogP1.88
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111059813
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164664
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111062149
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111059099
4-(4-fluorophenyl)-N'-[3-(3-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111056970
N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111064225
4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111812281
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122082011

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111043439) is 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCN1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GFQPCTFHCSJPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN8.HI/c23-19-3-5-20(6-4-19)29-15-17-30(18-16-29)21(24)25-9-2-10-28-11-13-31(14-12-28)22-26-7-1-8-27-22;/h1,3-8H,2,9-18H2,(H2,24,25);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 554.46 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111043439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).