2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine

C21H22FN5O2S — CID 53490643

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2N)cc1
InChIInChI=1S/C21H22FN5O2S/c1-15-2-8-18(9-3-15)30(28,29)19-14-24-21(25-20(19)23)27-12-10-26(11-13-27)17-6-4-16(22)5-7-17/h2-9,14H,10-13H2,1H3,(H2,23,24,25)
InChIKeyYTKKMRNUUCSVOI-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.67
Rot. Bonds4

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine

2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine (PubChem CID 53490643) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
PubChem CID53490643
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2N)cc1
InChIInChI=1S/C21H22FN5O2S/c1-15-2-8-18(9-3-15)30(28,29)19-14-24-21(25-20(19)23)27-12-10-26(11-13-27)17-6-4-16(22)5-7-17/h2-9,14H,10-13H2,1H3,(H2,23,24,25)
InChIKeyYTKKMRNUUCSVOI-UHFFFAOYSA-N
XLogP2.67
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine (CID 53490643) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine is Cc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2N)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is YTKKMRNUUCSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-15-2-8-18(9-3-15)30(28,29)19-14-24-21(25-20(19)23)27-12-10-26(11-13-27)17-6-4-16(22)5-7-17/h2-9,14H,10-13H2,1H3,(H2,23,24,25).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine?
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 427.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 53490643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).