4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide

C25H27N7O2 — CID 46098870

IUPAC4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)NCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H27N7O2/c1-18-4-3-5-19(14-18)15-27-25(33)31-12-10-30(11-13-31)23-22(16-26-24-28-17-29-32(23)24)20-6-8-21(34-2)9-7-20/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,27,33)
InChIKeySIJZSVLBQFKQJS-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.14
Rot. Bonds5

About 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide

4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 46098870) 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-[(3-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID46098870
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-[(3-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)NCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H27N7O2/c1-18-4-3-5-19(14-18)15-27-25(33)31-12-10-30(11-13-31)23-22(16-26-24-28-17-29-32(23)24)20-6-8-21(34-2)9-7-20/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,27,33)
InChIKeySIJZSVLBQFKQJS-UHFFFAOYSA-N
XLogP3.14
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide (CID 46098870) is 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide is COc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)NCc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is SIJZSVLBQFKQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-18-4-3-5-19(14-18)15-27-25(33)31-12-10-30(11-13-31)23-22(16-26-24-28-17-29-32(23)24)20-6-8-21(34-2)9-7-20/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,27,33).
What are the key properties of 4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide?
4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.14, 5 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-[(3-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46098870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).