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

C28H31N7 — CID 75201685

IUPAC6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1nnc2c(NC3CCN(C)CC3)cc(-c3c(Cc4ccccc4)c4ccccc4n3C)nn12
InChIInChI=1S/C28H31N7/c1-19-30-31-28-25(29-21-13-15-33(2)16-14-21)18-24(32-35(19)28)27-23(17-20-9-5-4-6-10-20)22-11-7-8-12-26(22)34(27)3/h4-12,18,21,29H,13-17H2,1-3H3
InChIKeyIRZRXORHLMPRLJ-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.69
Rot. Bonds5

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

6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 75201685) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID75201685
Molecular FormulaC28H31N7
Molecular Weight465.61 g/mol
Exact Mass465.26
IUPAC Name6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCc1nnc2c(NC3CCN(C)CC3)cc(-c3c(Cc4ccccc4)c4ccccc4n3C)nn12
InChIInChI=1S/C28H31N7/c1-19-30-31-28-25(29-21-13-15-33(2)16-14-21)18-24(32-35(19)28)27-23(17-20-9-5-4-6-10-20)22-11-7-8-12-26(22)34(27)3/h4-12,18,21,29H,13-17H2,1-3H3
InChIKeyIRZRXORHLMPRLJ-UHFFFAOYSA-N
XLogP4.69
TPSA63.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 75201685) is 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is Cc1nnc2c(NC3CCN(C)CC3)cc(-c3c(Cc4ccccc4)c4ccccc4n3C)nn12.
What is the InChIKey of 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is IRZRXORHLMPRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-19-30-31-28-25(29-21-13-15-33(2)16-14-21)18-24(32-35(19)28)27-23(17-20-9-5-4-6-10-20)22-11-7-8-12-26(22)34(27)3/h4-12,18,21,29H,13-17H2,1-3H3.
What are the key properties of 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 465.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 75201685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).