6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C26H30N6O4S — CID 46098692

IUPAC6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC
InChIInChI=1S/C26H30N6O4S/c1-18-6-7-19(2)24(14-18)37(33,34)31-11-5-10-30(12-13-31)25-21(16-27-26-28-17-29-32(25)26)20-8-9-22(35-3)23(15-20)36-4/h6-9,14-17H,5,10-13H2,1-4H3
InChIKeyIPUQWIYHSOYZBR-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.33
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098692) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098692
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC
InChIInChI=1S/C26H30N6O4S/c1-18-6-7-19(2)24(14-18)37(33,34)31-11-5-10-30(12-13-31)25-21(16-27-26-28-17-29-32(25)26)20-8-9-22(35-3)23(15-20)36-4/h6-9,14-17H,5,10-13H2,1-4H3
InChIKeyIPUQWIYHSOYZBR-UHFFFAOYSA-N
XLogP3.33
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098658
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098616
6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098567
2-(2,5-dimethoxyphenyl)-1-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
CID 46098521
4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 46098723
6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098556
ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
CID 46109313
6-(3,4-dimethoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097536
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098763
7-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098728

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098692) is 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IPUQWIYHSOYZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-18-6-7-19(2)24(14-18)37(33,34)31-11-5-10-30(12-13-31)25-21(16-27-26-28-17-29-32(25)26)20-8-9-22(35-3)23(15-20)36-4/h6-9,14-17H,5,10-13H2,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 522.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).