4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

C25H27N7O2 — CID 46098862

IUPAC4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(C(=O)Nc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H27N7O2/c1-18-4-8-20(9-5-18)29-25(33)31-13-3-12-30(14-15-31)23-22(16-26-24-27-17-28-32(23)24)19-6-10-21(34-2)11-7-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,29,33)
InChIKeyZLPLJMBENZYBRC-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.85
Rot. Bonds4

About 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 46098862) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID46098862
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(C(=O)Nc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H27N7O2/c1-18-4-8-20(9-5-18)29-25(33)31-13-3-12-30(14-15-31)23-22(16-26-24-27-17-28-32(23)24)19-6-10-21(34-2)11-7-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,29,33)
InChIKeyZLPLJMBENZYBRC-UHFFFAOYSA-N
XLogP3.85
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 46098289
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
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038
6-(4-methoxyphenyl)-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097569
ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
N-(3,5-dimethylphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010087
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
4-(2,6-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3688554
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (CID 46098862) is 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is COc1ccc(-c2cnc3ncnn3c2N2CCCN(C(=O)Nc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZLPLJMBENZYBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-18-4-8-20(9-5-18)29-25(33)31-13-3-12-30(14-15-31)23-22(16-26-24-27-17-28-32(23)24)19-6-10-21(34-2)11-7-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,29,33).
What are the key properties of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46098862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).