3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C25H24N10O — CID 66499065

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCOc1ccccc1N1CCN(c2nccc(-c3nnc4nc(-c5ccncc5)nn4c3C)n2)CC1
InChIInChI=1S/C25H24N10O/c1-17-22(30-31-25-29-23(32-35(17)25)18-7-10-26-11-8-18)19-9-12-27-24(28-19)34-15-13-33(14-16-34)20-5-3-4-6-21(20)36-2/h3-12H,13-16H2,1-2H3
InChIKeyPEMVYPGKMJVTQO-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.68
Rot. Bonds5

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499065) has the molecular formula C25H24N10O and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499065
Molecular FormulaC25H24N10O
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCOc1ccccc1N1CCN(c2nccc(-c3nnc4nc(-c5ccncc5)nn4c3C)n2)CC1
InChIInChI=1S/C25H24N10O/c1-17-22(30-31-25-29-23(32-35(17)25)18-7-10-26-11-8-18)19-9-12-27-24(28-19)34-15-13-33(14-16-34)20-5-3-4-6-21(20)36-2/h3-12H,13-16H2,1-2H3
InChIKeyPEMVYPGKMJVTQO-UHFFFAOYSA-N
XLogP2.68
TPSA110.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine with MolForge

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Related Compounds

3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499540
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499235
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499139
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499104
N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499108
4,7-dimethyl-3-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498881
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498872
N-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898253
N-(2,3-dimethylphenyl)-4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499033
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 112893947

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499065) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is COc1ccccc1N1CCN(c2nccc(-c3nnc4nc(-c5ccncc5)nn4c3C)n2)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is PEMVYPGKMJVTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N10O/c1-17-22(30-31-25-29-23(32-35(17)25)18-7-10-26-11-8-18)19-9-12-27-24(28-19)34-15-13-33(14-16-34)20-5-3-4-6-21(20)36-2/h3-12H,13-16H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 480.54 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).