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

C22H24N8 — CID 66499036

IUPAC3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCc1c(-c2ccnc(N3CC(C)CC(C)C3)n2)nnc2nc(-c3ccccc3)nn12
InChIInChI=1S/C22H24N8/c1-14-11-15(2)13-29(12-14)21-23-10-9-18(24-21)19-16(3)30-22(27-26-19)25-20(28-30)17-7-5-4-6-8-17/h4-10,14-15H,11-13H2,1-3H3
InChIKeyQWXLTULVCAZCFF-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.43
Rot. Bonds3

About 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

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 (PubChem CID 66499036) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499036
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCc1c(-c2ccnc(N3CC(C)CC(C)C3)n2)nnc2nc(-c3ccccc3)nn12
InChIInChI=1S/C22H24N8/c1-14-11-15(2)13-29(12-14)21-23-10-9-18(24-21)19-16(3)30-22(27-26-19)25-20(28-30)17-7-5-4-6-8-17/h4-10,14-15H,11-13H2,1-3H3
InChIKeyQWXLTULVCAZCFF-UHFFFAOYSA-N
XLogP3.43
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[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
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
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
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499139
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499235
4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-N-phenylpyrimidin-2-amine
CID 66499134
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
3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499272
7-methyl-6-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50741291
4-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccnc(N3CC(C)CC(C)C3)n2)nnc2nc(-c3ccccc3)nn12.
What is the InChIKey of 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?
The InChIKey is QWXLTULVCAZCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-14-11-15(2)13-29(12-14)21-23-10-9-18(24-21)19-16(3)30-22(27-26-19)25-20(28-30)17-7-5-4-6-8-17/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 400.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66499036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).