N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C21H34N8O — CID 20903738

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCC1CCN(c2ccc3nnc(CCC(=O)NCCN4CCN(C)CC4)n3n2)CC1
InChIInChI=1S/C21H34N8O/c1-17-7-10-28(11-8-17)20-4-3-18-23-24-19(29(18)25-20)5-6-21(30)22-9-12-27-15-13-26(2)14-16-27/h3-4,17H,5-16H2,1-2H3,(H,22,30)
InChIKeyQSWVUJWWQDKZMB-UHFFFAOYSA-N
MW414.56 g/mol
LogP0.66
Rot. Bonds7

About N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20903738) has the molecular formula C21H34N8O and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20903738
Molecular FormulaC21H34N8O
Molecular Weight414.56 g/mol
Exact Mass414.29
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCC1CCN(c2ccc3nnc(CCC(=O)NCCN4CCN(C)CC4)n3n2)CC1
InChIInChI=1S/C21H34N8O/c1-17-7-10-28(11-8-17)20-4-3-18-23-24-19(29(18)25-20)5-6-21(30)22-9-12-27-15-13-26(2)14-16-27/h3-4,17H,5-16H2,1-2H3,(H,22,30)
InChIKeyQSWVUJWWQDKZMB-UHFFFAOYSA-N
XLogP0.66
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20903738) is N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CC1CCN(c2ccc3nnc(CCC(=O)NCCN4CCN(C)CC4)n3n2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is QSWVUJWWQDKZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O/c1-17-7-10-28(11-8-17)20-4-3-18-23-24-19(29(18)25-20)5-6-21(30)22-9-12-27-15-13-26(2)14-16-27/h3-4,17H,5-16H2,1-2H3,(H,22,30).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 414.56 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20903738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).