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

C20H23FN6 — CID 166605263

IUPAC3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1nc(N2CCCC2)cc(N2CCN(c3c(F)cccc3C#N)CC2)n1
InChIInChI=1S/C20H23FN6/c1-15-23-18(25-7-2-3-8-25)13-19(24-15)26-9-11-27(12-10-26)20-16(14-22)5-4-6-17(20)21/h4-6,13H,2-3,7-12H2,1H3
InChIKeyZYXBAGUTNNAIAU-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.72
Rot. Bonds3

About 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 166605263) has the molecular formula C20H23FN6 and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID166605263
Molecular FormulaC20H23FN6
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESCc1nc(N2CCCC2)cc(N2CCN(c3c(F)cccc3C#N)CC2)n1
InChIInChI=1S/C20H23FN6/c1-15-23-18(25-7-2-3-8-25)13-19(24-15)26-9-11-27(12-10-26)20-16(14-22)5-4-6-17(20)21/h4-6,13H,2-3,7-12H2,1H3
InChIKeyZYXBAGUTNNAIAU-UHFFFAOYSA-N
XLogP2.72
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 166605263) is 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is Cc1nc(N2CCCC2)cc(N2CCN(c3c(F)cccc3C#N)CC2)n1.
What is the InChIKey of 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is ZYXBAGUTNNAIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6/c1-15-23-18(25-7-2-3-8-25)13-19(24-15)26-9-11-27(12-10-26)20-16(14-22)5-4-6-17(20)21/h4-6,13H,2-3,7-12H2,1H3.
What are the key properties of 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 366.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166605263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).