7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine

C23H25N7O3S — CID 18588184

IUPAC7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
SMILESCOc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)c1
InChIInChI=1S/C23H25N7O3S/c1-16-7-8-20(17(2)13-16)34(31,32)29-11-9-28(10-12-29)22-21-23(25-15-24-22)30(27-26-21)18-5-4-6-19(14-18)33-3/h4-8,13-15H,9-12H2,1-3H3
InChIKeyYSGHHFGRAONDPF-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.35
Rot. Bonds5

About 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine

7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine (PubChem CID 18588184) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
PubChem CID18588184
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
SMILESCOc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)c1
InChIInChI=1S/C23H25N7O3S/c1-16-7-8-20(17(2)13-16)34(31,32)29-11-9-28(10-12-29)22-21-23(25-15-24-22)30(27-26-21)18-5-4-6-19(14-18)33-3/h4-8,13-15H,9-12H2,1-3H3
InChIKeyYSGHHFGRAONDPF-UHFFFAOYSA-N
XLogP2.35
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245629
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 26844925
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41245027
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 16811433
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 41245589
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine (CID 18588184) is 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine is COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)c1.
What is the InChIKey of 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine?
The InChIKey is YSGHHFGRAONDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-16-7-8-20(17(2)13-16)34(31,32)29-11-9-28(10-12-29)22-21-23(25-15-24-22)30(27-26-21)18-5-4-6-19(14-18)33-3/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine?
7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine has a molecular weight of 479.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 18588184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).