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

C25H24N6S — CID 78427887

IUPAC3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(c2cccc(Nc3ccc4ncc(-c5cc6ccccc6s5)n4n3)c2)CC1
InChIInChI=1S/C25H24N6S/c1-29-11-13-30(14-12-29)20-7-4-6-19(16-20)27-24-9-10-25-26-17-21(31(25)28-24)23-15-18-5-2-3-8-22(18)32-23/h2-10,15-17H,11-14H2,1H3,(H,27,28)
InChIKeyMDKDEUFBOBEPPL-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.11
Rot. Bonds4

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

3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78427887) has the molecular formula C25H24N6S and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID78427887
Molecular FormulaC25H24N6S
Molecular Weight440.58 g/mol
Exact Mass440.18
IUPAC Name3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(c2cccc(Nc3ccc4ncc(-c5cc6ccccc6s5)n4n3)c2)CC1
InChIInChI=1S/C25H24N6S/c1-29-11-13-30(14-12-29)20-7-4-6-19(16-20)27-24-9-10-25-26-17-21(31(25)28-24)23-15-18-5-2-3-8-22(18)32-23/h2-10,15-17H,11-14H2,1H3,(H,27,28)
InChIKeyMDKDEUFBOBEPPL-UHFFFAOYSA-N
XLogP5.11
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 78427887) is 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine is CN1CCN(c2cccc(Nc3ccc4ncc(-c5cc6ccccc6s5)n4n3)c2)CC1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is MDKDEUFBOBEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S/c1-29-11-13-30(14-12-29)20-7-4-6-19(16-20)27-24-9-10-25-26-17-21(31(25)28-24)23-15-18-5-2-3-8-22(18)32-23/h2-10,15-17H,11-14H2,1H3,(H,27,28).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 440.58 g/mol, XLogP of 5.11, 4 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)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78427887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).