2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

C21H24F3N7 — CID 171327378

IUPAC2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)ncn2)CC1
InChIInChI=1S/C21H24F3N7/c1-28-5-7-30(8-6-28)19-13-20(27-15-26-19)31-11-9-29(10-12-31)18-4-2-3-17(16(18)14-25)21(22,23)24/h2-4,13,15H,5-12H2,1H3
InChIKeyBQXKICDKHYXTIO-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.45
Rot. Bonds3

About 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 171327378) has the molecular formula C21H24F3N7 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID171327378
Molecular FormulaC21H24F3N7
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)ncn2)CC1
InChIInChI=1S/C21H24F3N7/c1-28-5-7-30(8-6-28)19-13-20(27-15-26-19)31-11-9-29(10-12-31)18-4-2-3-17(16(18)14-25)21(22,23)24/h2-4,13,15H,5-12H2,1H3
InChIKeyBQXKICDKHYXTIO-UHFFFAOYSA-N
XLogP2.45
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 166601270
2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 166601515
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 112857944
3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605404
2-fluoro-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605489
2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172892308
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 59810985
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 171327192
2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 68726262
2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride
CID 70697580
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 25130619

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 171327378) is 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is CN1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)ncn2)CC1.
What is the InChIKey of 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is BQXKICDKHYXTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7/c1-28-5-7-30(8-6-28)19-13-20(27-15-26-19)31-11-9-29(10-12-31)18-4-2-3-17(16(18)14-25)21(22,23)24/h2-4,13,15H,5-12H2,1H3.
What are the key properties of 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 431.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171327378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).