2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine

C25H26N6O2 — CID 127035118

IUPAC2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine
SMILESCC1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC(C)N1C
InChIInChI=1S/C25H26N6O2/c1-16-13-30(14-17(2)29(16)3)22-8-7-21-27-23(19-5-4-6-20-25(19)33-15-32-20)24(31(21)28-22)18-9-11-26-12-10-18/h4-12,16-17H,13-15H2,1-3H3
InChIKeyYDPWORWQAOLKQD-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.72
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine

2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine (PubChem CID 127035118) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine
PubChem CID127035118
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine
SMILESCC1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC(C)N1C
InChIInChI=1S/C25H26N6O2/c1-16-13-30(14-17(2)29(16)3)22-8-7-21-27-23(19-5-4-6-20-25(19)33-15-32-20)24(31(21)28-22)18-9-11-26-12-10-18/h4-12,16-17H,13-15H2,1-3H3
InChIKeyYDPWORWQAOLKQD-UHFFFAOYSA-N
XLogP3.72
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine (CID 127035118) is 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine is CC1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC(C)N1C.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
The InChIKey is YDPWORWQAOLKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-13-30(14-17(2)29(16)3)22-8-7-21-27-23(19-5-4-6-20-25(19)33-15-32-20)24(31(21)28-22)18-9-11-26-12-10-18/h4-12,16-17H,13-15H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
2-(1,3-benzodioxol-4-yl)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine has a molecular weight of 442.52 g/mol, XLogP of 3.72, 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)-3-pyridin-4-yl-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 127035118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).