3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine

C22H26N6S — CID 78427110

IUPAC3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(CCCNc2ccc3ncc(-c4cc5ccccc5s4)n3n2)CC1
InChIInChI=1S/C22H26N6S/c1-26-11-13-27(14-12-26)10-4-9-23-21-7-8-22-24-16-18(28(22)25-21)20-15-17-5-2-3-6-19(17)29-20/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,23,25)
InChIKeyPOQNNYYQEXQWSH-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.66
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine

3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78427110) has the molecular formula C22H26N6S and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID78427110
Molecular FormulaC22H26N6S
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(CCCNc2ccc3ncc(-c4cc5ccccc5s4)n3n2)CC1
InChIInChI=1S/C22H26N6S/c1-26-11-13-27(14-12-26)10-4-9-23-21-7-8-22-24-16-18(28(22)25-21)20-15-17-5-2-3-6-19(17)29-20/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,23,25)
InChIKeyPOQNNYYQEXQWSH-UHFFFAOYSA-N
XLogP3.66
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine (CID 78427110) is 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine is CN1CCN(CCCNc2ccc3ncc(-c4cc5ccccc5s4)n3n2)CC1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is POQNNYYQEXQWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S/c1-26-11-13-27(14-12-26)10-4-9-23-21-7-8-22-24-16-18(28(22)25-21)20-15-17-5-2-3-6-19(17)29-20/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,23,25).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 406.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78427110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).