6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C24H25FN6O2 — CID 46098556

IUPAC6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C24H25FN6O2/c1-32-21-8-5-18(13-22(21)33-2)20-14-26-24-27-16-28-31(24)23(20)30-11-9-29(10-12-30)15-17-3-6-19(25)7-4-17/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyKSMWEJFBUIWKHU-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.27
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098556) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098556
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C24H25FN6O2/c1-32-21-8-5-18(13-22(21)33-2)20-14-26-24-27-16-28-31(24)23(20)30-11-9-29(10-12-30)15-17-3-6-19(25)7-4-17/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyKSMWEJFBUIWKHU-UHFFFAOYSA-N
XLogP3.27
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098567
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097588
6-(3,4-dimethoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097536
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
6-(4-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 24720169
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098616
ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
CID 46109313
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
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
N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46098546
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097535
1-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1126262

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098556) is 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KSMWEJFBUIWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-32-21-8-5-18(13-22(21)33-2)20-14-26-24-27-16-28-31(24)23(20)30-11-9-29(10-12-30)15-17-3-6-19(25)7-4-17/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 448.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).