4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

C22H24FN7O — CID 155405494

IUPAC4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCC1CN(c2cccc(OCCF)c2)CCN1c1nc(-c2cnn(C)c2)ncc1C#N
InChIInChI=1S/C22H24FN7O/c1-16-14-29(19-4-3-5-20(10-19)31-9-6-23)7-8-30(16)22-17(11-24)12-25-21(27-22)18-13-26-28(2)15-18/h3-5,10,12-13,15-16H,6-9,14H2,1-2H3
InChIKeyKAVQVIMWAAPVMT-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.81
Rot. Bonds6

About 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 155405494) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID155405494
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCC1CN(c2cccc(OCCF)c2)CCN1c1nc(-c2cnn(C)c2)ncc1C#N
InChIInChI=1S/C22H24FN7O/c1-16-14-29(19-4-3-5-20(10-19)31-9-6-23)7-8-30(16)22-17(11-24)12-25-21(27-22)18-13-26-28(2)15-18/h3-5,10,12-13,15-16H,6-9,14H2,1-2H3
InChIKeyKAVQVIMWAAPVMT-UHFFFAOYSA-N
XLogP2.81
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405592
4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405599
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
CID 155649696
4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 150869435
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 148918889
4-methyl-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155404865
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile
CID 155405518
4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155649693
2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
CID 178066031
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 155227543
6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 125423911
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 155405494) is 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is CC1CN(c2cccc(OCCF)c2)CCN1c1nc(-c2cnn(C)c2)ncc1C#N.
What is the InChIKey of 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is KAVQVIMWAAPVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-16-14-29(19-4-3-5-20(10-19)31-9-6-23)7-8-30(16)22-17(11-24)12-25-21(27-22)18-13-26-28(2)15-18/h3-5,10,12-13,15-16H,6-9,14H2,1-2H3.
What are the key properties of 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 421.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155405494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).