2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine

C21H20Cl2N6S — CID 46244936

IUPAC2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
SMILESCC1(C)CN(c2ccc3nc(-c4cc(Cl)sc4Cl)c(-c4ccncc4)n3n2)CCN1
InChIInChI=1S/C21H20Cl2N6S/c1-21(2)12-28(10-9-25-21)17-4-3-16-26-18(14-11-15(22)30-20(14)23)19(29(16)27-17)13-5-7-24-8-6-13/h3-8,11,25H,9-10,12H2,1-2H3
InChIKeyQWHICZVVXZPZIC-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.01
Rot. Bonds3

About 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine

2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine (PubChem CID 46244936) has the molecular formula C21H20Cl2N6S and a molecular weight of 459.41 g/mol. Its IUPAC name is 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
PubChem CID46244936
Molecular FormulaC21H20Cl2N6S
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC Name2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
SMILESCC1(C)CN(c2ccc3nc(-c4cc(Cl)sc4Cl)c(-c4ccncc4)n3n2)CCN1
InChIInChI=1S/C21H20Cl2N6S/c1-21(2)12-28(10-9-25-21)17-4-3-16-26-18(14-11-15(22)30-20(14)23)19(29(16)27-17)13-5-7-24-8-6-13/h3-8,11,25H,9-10,12H2,1-2H3
InChIKeyQWHICZVVXZPZIC-UHFFFAOYSA-N
XLogP5.01
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The IUPAC name of 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine (CID 46244936) is 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The canonical SMILES for 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine is CC1(C)CN(c2ccc3nc(-c4cc(Cl)sc4Cl)c(-c4ccncc4)n3n2)CCN1.
What is the InChIKey of 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The InChIKey is QWHICZVVXZPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6S/c1-21(2)12-28(10-9-25-21)17-4-3-16-26-18(14-11-15(22)30-20(14)23)19(29(16)27-17)13-5-7-24-8-6-13/h3-8,11,25H,9-10,12H2,1-2H3.
What are the key properties of 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine has a molecular weight of 459.41 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorothiophen-3-yl)-6-(3,3-dimethylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 46244936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).