5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile

C21H26FN7 — CID 171334702

IUPAC5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(c3ccc(F)cc3C#N)CC2)n1
InChIInChI=1S/C21H26FN7/c1-16-13-20(28-7-5-26(2)6-8-28)25-21(24-16)29-11-9-27(10-12-29)19-4-3-18(22)14-17(19)15-23/h3-4,13-14H,5-12H2,1-2H3
InChIKeyZBJXIAPXRJLNSS-UHFFFAOYSA-N
MW395.49 g/mol
LogP1.87
Rot. Bonds3

About 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile

5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 171334702) has the molecular formula C21H26FN7 and a molecular weight of 395.49 g/mol. Its IUPAC name is 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
PubChem CID171334702
Molecular FormulaC21H26FN7
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(c3ccc(F)cc3C#N)CC2)n1
InChIInChI=1S/C21H26FN7/c1-16-13-20(28-7-5-26(2)6-8-28)25-21(24-16)29-11-9-27(10-12-29)19-4-3-18(22)14-17(19)15-23/h3-4,13-14H,5-12H2,1-2H3
InChIKeyZBJXIAPXRJLNSS-UHFFFAOYSA-N
XLogP1.87
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663
2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 133458843
2-fluoro-4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 171690574
4-methyl-6-(4-methylpiperazin-1-yl)-2-piperazin-1-ylpyrimidine
CID 99980092
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
CID 171334386
5-fluoro-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
CID 171334434
2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166601379
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347
(5-fluoro-3-pyridinyl)-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122333891
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112913942

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile (CID 171334702) is 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile is Cc1cc(N2CCN(C)CC2)nc(N2CCN(c3ccc(F)cc3C#N)CC2)n1.
What is the InChIKey of 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is ZBJXIAPXRJLNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7/c1-16-13-20(28-7-5-26(2)6-8-28)25-21(24-16)29-11-9-27(10-12-29)19-4-3-18(22)14-17(19)15-23/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 395.49 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171334702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).