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

C21H23N9 — CID 66499104

IUPAC3-[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
SMILESCc1c(-c2ccnc(N3CC(C)CC(C)C3)n2)nnc2nc(-c3cccnc3)nn12
InChIInChI=1S/C21H23N9/c1-13-9-14(2)12-29(11-13)20-23-8-6-17(24-20)18-15(3)30-21(27-26-18)25-19(28-30)16-5-4-7-22-10-16/h4-8,10,13-14H,9,11-12H2,1-3H3
InChIKeyIQLNNTBEFANELT-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.83
Rot. Bonds3

About 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

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 (PubChem CID 66499104) has the molecular formula C21H23N9 and a molecular weight of 401.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID66499104
Molecular FormulaC21H23N9
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name3-[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
SMILESCc1c(-c2ccnc(N3CC(C)CC(C)C3)n2)nnc2nc(-c3cccnc3)nn12
InChIInChI=1S/C21H23N9/c1-13-9-14(2)12-29(11-13)20-23-8-6-17(24-20)18-15(3)30-21(27-26-18)25-19(28-30)16-5-4-7-22-10-16/h4-8,10,13-14H,9,11-12H2,1-3H3
InChIKeyIQLNNTBEFANELT-UHFFFAOYSA-N
XLogP2.83
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-methyl-6-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50741291
4,7-dimethyl-3-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498881
N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499066
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-[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
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-(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
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499139
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
2-(4-methylpiperazin-1-yl)-4-pyridin-3-ylpyrimidine
CID 44613762

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccnc(N3CC(C)CC(C)C3)n2)nnc2nc(-c3cccnc3)nn12.
What is the InChIKey of 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?
The InChIKey is IQLNNTBEFANELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9/c1-13-9-14(2)12-29(11-13)20-23-8-6-17(24-20)18-15(3)30-21(27-26-18)25-19(28-30)16-5-4-7-22-10-16/h4-8,10,13-14H,9,11-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 401.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).