3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C22H26N8O — CID 75201688

IUPAC3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Oc3ccccc3)nn12
InChIInChI=1S/C22H26N8O/c1-15-25-26-21-20(24-16-9-11-28(2)12-10-16)13-19(27-30(15)21)18-14-23-29(3)22(18)31-17-7-5-4-6-8-17/h4-8,13-14,16,24H,9-12H2,1-3H3
InChIKeyBIOHRWSNXLMVRQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.13
Rot. Bonds5

About 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 75201688) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID75201688
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Oc3ccccc3)nn12
InChIInChI=1S/C22H26N8O/c1-15-25-26-21-20(24-16-9-11-28(2)12-10-16)13-19(27-30(15)21)18-14-23-29(3)22(18)31-17-7-5-4-6-8-17/h4-8,13-14,16,24H,9-12H2,1-3H3
InChIKeyBIOHRWSNXLMVRQ-UHFFFAOYSA-N
XLogP3.13
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 75201688) is 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is Cc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Oc3ccccc3)nn12.
What is the InChIKey of 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is BIOHRWSNXLMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-15-25-26-21-20(24-16-9-11-28(2)12-10-16)13-19(27-30(15)21)18-14-23-29(3)22(18)31-17-7-5-4-6-8-17/h4-8,13-14,16,24H,9-12H2,1-3H3.
What are the key properties of 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 418.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 75201688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).