7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C22H21FN6O3S — CID 46098402

IUPAC7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H21FN6O3S/c1-32-18-6-2-16(3-7-18)20-14-24-22-25-15-26-29(22)21(20)27-10-12-28(13-11-27)33(30,31)19-8-4-17(23)5-9-19/h2-9,14-15H,10-13H2,1H3
InChIKeyZLZCYPXDAVGKOU-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.45
Rot. Bonds5

About 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098402) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098402
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H21FN6O3S/c1-32-18-6-2-16(3-7-18)20-14-24-22-25-15-26-29(22)21(20)27-10-12-28(13-11-27)33(30,31)19-8-4-17(23)5-9-19/h2-9,14-15H,10-13H2,1H3
InChIKeyZLZCYPXDAVGKOU-UHFFFAOYSA-N
XLogP2.45
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
6-(4-Methoxy-phenyl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
CID 5329337
3-(4-Fluorophenyl)-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1474443
3-(4-Fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5309784
1-[1-(4-Fluoro-benzyl)-piperidin-4-yl]-4-(4-methanesulfonyl-phenoxy)-1H-pyrazolo[3,4-d]-pyrimidine
CID 57965034
4-[6-[4-[2-(1-Piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664628
4-[6-[4-[1,1-Dimethyl-2-(1-piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664795
3-(4-Methoxyphenyl)-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1481811
6-Ethyl-7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3227250
3-(2-Fluorophenyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 156014743
3-(4-Fluorophenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156015931
3-(2,3-Difluorophenyl)-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 156016519

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098402) is 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZLZCYPXDAVGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-32-18-6-2-16(3-7-18)20-14-24-22-25-15-26-29(22)21(20)27-10-12-28(13-11-27)33(30,31)19-8-4-17(23)5-9-19/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 468.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).