6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C25H32N8O — CID 75201750

IUPAC6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCOCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(C)nnc23)CC1
InChIInChI=1S/C25H32N8O/c1-18-27-28-25-24(26-20-9-11-32(12-10-20)13-14-34-3)16-23(30-33(18)25)21-17-31(2)29-22(21)15-19-7-5-4-6-8-19/h4-8,16-17,20,26H,9-15H2,1-3H3
InChIKeyYDCZTHJRUGXWHV-UHFFFAOYSA-N
MW460.59 g/mol
LogP2.95
Rot. Bonds8

About 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 75201750) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID75201750
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCOCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(C)nnc23)CC1
InChIInChI=1S/C25H32N8O/c1-18-27-28-25-24(26-20-9-11-32(12-10-20)13-14-34-3)16-23(30-33(18)25)21-17-31(2)29-22(21)15-19-7-5-4-6-8-19/h4-8,16-17,20,26H,9-15H2,1-3H3
InChIKeyYDCZTHJRUGXWHV-UHFFFAOYSA-N
XLogP2.95
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 75201750) is 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is COCCN1CCC(Nc2cc(-c3cn(C)nc3Cc3ccccc3)nn3c(C)nnc23)CC1.
What is the InChIKey of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is YDCZTHJRUGXWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-18-27-28-25-24(26-20-9-11-32(12-10-20)13-14-34-3)16-23(30-33(18)25)21-17-31(2)29-22(21)15-19-7-5-4-6-8-19/h4-8,16-17,20,26H,9-15H2,1-3H3.
What are the key properties of 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 460.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1-methylpyrazol-4-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 75201750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).