7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C27H32N6O — CID 46097588

IUPAC7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-27(2,3)22-9-5-20(6-10-22)18-31-13-15-32(16-14-31)25-24(17-28-26-29-19-30-33(25)26)21-7-11-23(34-4)12-8-21/h5-12,17,19H,13-16,18H2,1-4H3
InChIKeyNOOLDIQCWQSZLM-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.42
Rot. Bonds5

About 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46097588) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46097588
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-27(2,3)22-9-5-20(6-10-22)18-31-13-15-32(16-14-31)25-24(17-28-26-29-19-30-33(25)26)21-7-11-23(34-4)12-8-21/h5-12,17,19H,13-16,18H2,1-4H3
InChIKeyNOOLDIQCWQSZLM-UHFFFAOYSA-N
XLogP4.42
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 24720169
6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098556
6-(4-methoxyphenyl)-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097569
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098773
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541
[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 46098289
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-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46096770
7-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18133135
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 46098862

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46097588) is 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NOOLDIQCWQSZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-27(2,3)22-9-5-20(6-10-22)18-31-13-15-32(16-14-31)25-24(17-28-26-29-19-30-33(25)26)21-7-11-23(34-4)12-8-21/h5-12,17,19H,13-16,18H2,1-4H3.
What are the key properties of 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 456.59 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46097588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).