2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine

C23H22N6O2 — CID 127034958

IUPAC2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine
SMILESCN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4cccnc4)n3n2)CC1
InChIInChI=1S/C23H22N6O2/c1-27-10-12-28(13-11-27)20-8-7-19-25-21(17-5-2-6-18-23(17)31-15-30-18)22(29(19)26-20)16-4-3-9-24-14-16/h2-9,14H,10-13,15H2,1H3
InChIKeyJXSPMVJUQGQTOQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.94
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine

2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine (PubChem CID 127034958) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine
PubChem CID127034958
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine
SMILESCN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4cccnc4)n3n2)CC1
InChIInChI=1S/C23H22N6O2/c1-27-10-12-28(13-11-27)20-8-7-19-25-21(17-5-2-6-18-23(17)31-15-30-18)22(29(19)26-20)16-4-3-9-24-14-16/h2-9,14H,10-13,15H2,1H3
InChIKeyJXSPMVJUQGQTOQ-UHFFFAOYSA-N
XLogP2.94
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10548259
3-(1,3-Benzodioxol-5-yl)-5-pyridin-4-ylimidazo[4,5-b]pyridine
CID 146316060
6-(3,4-Dimethoxyphenyl)-2,3-dimethylimidazo[1,2-b][1,2,4]triazine
CID 715685
Lmtk3-IN-1
CID 138454301
Benzo[1,3]dioxol-5-ylmethyl-(2-phenyl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 857997
Benzo[1,3]dioxol-5-ylmethyl-[2-(4-methoxy-phenyl)-imidazo[1,2-a]pyridin-3-yl]-amine
CID 3205757
2-(1,3-Benzodioxol-5-yl)-6-propoxyimidazo[1,2-b]pyridazine
CID 10542018
3-[(6-(Imidazol-1-yl)pyridazin-3-yl)oxy]-1-[(1,3-benzodioxol-5-yl)methyl]piperidine
CID 9999752
2-[3-Methoxy-4-(3-piperidin-1-yl-propoxy)-phenyl]-7-methyl-imidazo[1,2-a]pyridine
CID 22015611
3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
1-isopropyl-3-(2,3-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905178
N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 24994207

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine (CID 127034958) is 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine is CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4cccnc4)n3n2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine?
The InChIKey is JXSPMVJUQGQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-27-10-12-28(13-11-27)20-8-7-19-25-21(17-5-2-6-18-23(17)31-15-30-18)22(29(19)26-20)16-4-3-9-24-14-16/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine?
2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine has a molecular weight of 414.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-3-ylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 127034958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).