N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine

C19H22N9+ — CID 86576741

IUPACN-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine
SMILESCN1CCC(NC2=CCC3=NC=C(c4cnn(-c5cnccn5)c4)[N+]3=N2)CC1
InChIInChI=1S/C19H22N9/c1-26-8-4-15(5-9-26)24-17-2-3-18-22-11-16(28(18)25-17)14-10-23-27(13-14)19-12-20-6-7-21-19/h2,6-7,10-13,15,24H,3-5,8-9H2,1H3/q+1
InChIKeyXMFMTZKAHLHKDV-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.77
Rot. Bonds4

About N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine

N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine (PubChem CID 86576741) has the molecular formula C19H22N9+ and a molecular weight of 376.45 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine
PubChem CID86576741
Molecular FormulaC19H22N9+
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC NameN-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine
SMILESCN1CCC(NC2=CCC3=NC=C(c4cnn(-c5cnccn5)c4)[N+]3=N2)CC1
InChIInChI=1S/C19H22N9/c1-26-8-4-15(5-9-26)24-17-2-3-18-22-11-16(28(18)25-17)14-10-23-27(13-14)19-12-20-6-7-21-19/h2,6-7,10-13,15,24H,3-5,8-9H2,1H3/q+1
InChIKeyXMFMTZKAHLHKDV-UHFFFAOYSA-N
XLogP1.77
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine?
The IUPAC name of N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine (CID 86576741) is N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine is CN1CCC(NC2=CCC3=NC=C(c4cnn(-c5cnccn5)c4)[N+]3=N2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine?
The InChIKey is XMFMTZKAHLHKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N9/c1-26-8-4-15(5-9-26)24-17-2-3-18-22-11-16(28(18)25-17)14-10-23-27(13-14)19-12-20-6-7-21-19/h2,6-7,10-13,15,24H,3-5,8-9H2,1H3/q+1.
What are the key properties of N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine?
N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine has a molecular weight of 376.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-3-(1-pyrazin-2-ylpyrazol-4-yl)-8H-imidazo[1,2-b]pyridazin-4-ium-6-amine is sourced from PubChem (CID 86576741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).