1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C21H27FN6O — CID 109029805

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ncccn2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H27FN6O/c22-18-4-1-2-5-19(18)26-14-16-27(17-15-26)20(29)6-9-25-10-12-28(13-11-25)21-23-7-3-8-24-21/h1-5,7-8H,6,9-17H2
InChIKeyIBBSIXLMTWLMJD-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.48
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109029805) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109029805
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ncccn2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H27FN6O/c22-18-4-1-2-5-19(18)26-14-16-27(17-15-26)20(29)6-9-25-10-12-28(13-11-25)21-23-7-3-8-24-21/h1-5,7-8H,6,9-17H2
InChIKeyIBBSIXLMTWLMJD-UHFFFAOYSA-N
XLogP1.48
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
CID 60500892
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
1-(4-aminopiperidin-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 39311838
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137
3-[(2-fluorophenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 55568353
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109029805) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(c2ncccn2)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is IBBSIXLMTWLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c22-18-4-1-2-5-19(18)26-14-16-27(17-15-26)20(29)6-9-25-10-12-28(13-11-25)21-23-7-3-8-24-21/h1-5,7-8H,6,9-17H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 398.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109029805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).