1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone

C22H22FN5O — CID 112862340

IUPAC1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)ncn2)cc1
InChIInChI=1S/C22H22FN5O/c1-16(29)17-2-6-19(7-3-17)26-21-14-22(25-15-24-21)28-12-10-27(11-13-28)20-8-4-18(23)5-9-20/h2-9,14-15H,10-13H2,1H3,(H,24,25,26)
InChIKeyMTSUBGPJVBGVDJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112862340) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112862340
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)ncn2)cc1
InChIInChI=1S/C22H22FN5O/c1-16(29)17-2-6-19(7-3-17)26-21-14-22(25-15-24-21)28-12-10-27(11-13-28)20-8-4-18(23)5-9-20/h2-9,14-15H,10-13H2,1H3,(H,24,25,26)
InChIKeyMTSUBGPJVBGVDJ-UHFFFAOYSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955716
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]hydrazine
CID 80909931
4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 113192860
N-(4-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862245
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 112862333
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
N-cyclopropyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112854724
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465551

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112862340) is 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is MTSUBGPJVBGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-16(29)17-2-6-19(7-3-17)26-21-14-22(25-15-24-21)28-12-10-27(11-13-28)20-8-4-18(23)5-9-20/h2-9,14-15H,10-13H2,1H3,(H,24,25,26).
What are the key properties of 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 391.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).