2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

C20H23FN6O — CID 166601379

IUPAC2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3cccc(F)c3C#N)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H23FN6O/c1-15-13-19(24-20(23-15)27-9-11-28-12-10-27)26-7-5-25(6-8-26)18-4-2-3-17(21)16(18)14-22/h2-4,13H,5-12H2,1H3
InChIKeyOBSCKOJKEPYMHC-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.96
Rot. Bonds3

About 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 166601379) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID166601379
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1cc(N2CCN(c3cccc(F)c3C#N)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H23FN6O/c1-15-13-19(24-20(23-15)27-9-11-28-12-10-27)26-7-5-25(6-8-26)18-4-2-3-17(21)16(18)14-22/h2-4,13H,5-12H2,1H3
InChIKeyOBSCKOJKEPYMHC-UHFFFAOYSA-N
XLogP1.96
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 155800265
2-fluoro-4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 171690574
2-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-6-fluorobenzonitrile
CID 166601479
4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 163345940
2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
2-[4-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171334663
4-[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112912286
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558
5-fluoro-2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzonitrile
CID 171334702
4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 154580930
4-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 50947561
4-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 166601129

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 166601379) is 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is Cc1cc(N2CCN(c3cccc(F)c3C#N)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is OBSCKOJKEPYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-15-13-19(24-20(23-15)27-9-11-28-12-10-27)26-7-5-25(6-8-26)18-4-2-3-17(21)16(18)14-22/h2-4,13H,5-12H2,1H3.
What are the key properties of 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 382.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166601379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).