[6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C22H22FN5O — CID 109352947

IUPAC[6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(Nc4cccc(F)c4)ncn3)CC2)c1
InChIInChI=1S/C22H22FN5O/c1-16-4-2-7-19(12-16)27-8-10-28(11-9-27)22(29)20-14-21(25-15-24-20)26-18-6-3-5-17(23)13-18/h2-7,12-15H,8-11H2,1H3,(H,24,25,26)
InChIKeyJFZQGSBNWZVKQX-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.63
Rot. Bonds4

About [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 109352947) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID109352947
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(Nc4cccc(F)c4)ncn3)CC2)c1
InChIInChI=1S/C22H22FN5O/c1-16-4-2-7-19(12-16)27-8-10-28(11-9-27)22(29)20-14-21(25-15-24-20)26-18-6-3-5-17(23)13-18/h2-7,12-15H,8-11H2,1H3,(H,24,25,26)
InChIKeyJFZQGSBNWZVKQX-UHFFFAOYSA-N
XLogP3.63
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-fluoroanilino)-2-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109194252
[6-(2,6-dimethylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109352129
[6-(3-methylbutylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109352932
(6-methoxypyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 121167441
[6-(3-methylanilino)-3-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109160392
[6-(4-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109353234
2-(3-fluoroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004075
azepan-1-yl-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352915
[4-(3-chlorophenyl)piperazin-1-yl]-[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]methanone
CID 109353009
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)pyrimidin-4-amine
CID 112863146
[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone
CID 109203100
4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345744

Frequently Asked Questions

What is the IUPAC name of [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 109352947) is [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc(Nc4cccc(F)c4)ncn3)CC2)c1.
What is the InChIKey of [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is JFZQGSBNWZVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-16-4-2-7-19(12-16)27-8-10-28(11-9-27)22(29)20-14-21(25-15-24-20)26-18-6-3-5-17(23)13-18/h2-7,12-15H,8-11H2,1H3,(H,24,25,26).
What are the key properties of [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-fluoroanilino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109352947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).