4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline

C22H21FN6O2S — CID 22031093

IUPAC4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(F)c(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C22H21FN6O2S/c1-32(30,31)17-3-4-19(23)21(11-17)28-6-8-29(9-7-28)22-18-10-15(16-12-26-27-13-16)2-5-20(18)24-14-25-22/h2-5,10-14H,6-9H2,1H3,(H,26,27)
InChIKeyREKGKJTVNHVETF-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.89
Rot. Bonds4

About 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline

4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline (PubChem CID 22031093) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
PubChem CID22031093
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(F)c(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C22H21FN6O2S/c1-32(30,31)17-3-4-19(23)21(11-17)28-6-8-29(9-7-28)22-18-10-15(16-12-26-27-13-16)2-5-20(18)24-14-25-22/h2-5,10-14H,6-9H2,1H3,(H,26,27)
InChIKeyREKGKJTVNHVETF-UHFFFAOYSA-N
XLogP2.89
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline 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 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The IUPAC name of 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline (CID 22031093) is 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline is CS(=O)(=O)c1ccc(F)c(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.
What is the InChIKey of 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The InChIKey is REKGKJTVNHVETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-32(30,31)17-3-4-19(23)21(11-17)28-6-8-29(9-7-28)22-18-10-15(16-12-26-27-13-16)2-5-20(18)24-14-25-22/h2-5,10-14H,6-9H2,1H3,(H,26,27).
What are the key properties of 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline has a molecular weight of 452.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline is sourced from PubChem (CID 22031093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).