2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C22H29FN6O2 — CID 122343571

IUPAC2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1F)C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1
InChIInChI=1S/C22H29FN6O2/c1-17(31-19-6-4-3-5-18(19)23)22(30)29-13-11-28(12-14-29)21-15-20(24-16-25-21)27-9-7-26(2)8-10-27/h3-6,15-17H,7-14H2,1-2H3
InChIKeyLXJSBYLDBCWJGB-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.48
Rot. Bonds5

About 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 122343571) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID122343571
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1F)C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1
InChIInChI=1S/C22H29FN6O2/c1-17(31-19-6-4-3-5-18(19)23)22(30)29-13-11-28(12-14-29)21-15-20(24-16-25-21)27-9-7-26(2)8-10-27/h3-6,15-17H,7-14H2,1-2H3
InChIKeyLXJSBYLDBCWJGB-UHFFFAOYSA-N
XLogP1.48
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-fluorophenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 75494329
2-(2-fluorophenoxy)-1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]propan-1-one
CID 126855131
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
4-(2-fluorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 24715570
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
2-(2,4-difluorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17217725
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17193924
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 112857944
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 122343571) is 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC(Oc1ccccc1F)C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LXJSBYLDBCWJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-17(31-19-6-4-3-5-18(19)23)22(30)29-13-11-28(12-14-29)21-15-20(24-16-25-21)27-9-7-26(2)8-10-27/h3-6,15-17H,7-14H2,1-2H3.
What are the key properties of 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 428.51 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122343571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).