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

C26H24N4O2S — CID 78425976

IUPAC3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)ccc1OC1CCCC1
InChIInChI=1S/C26H24N4O2S/c1-31-22-15-18(10-11-21(22)32-19-7-3-4-8-19)28-25-12-13-26-27-16-20(30(26)29-25)24-14-17-6-2-5-9-23(17)33-24/h2,5-6,9-16,19H,3-4,7-8H2,1H3,(H,28,29)
InChIKeySQVDMMYQTJRJGJ-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.68
Rot. Bonds6

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

3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78425976) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID78425976
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)ccc1OC1CCCC1
InChIInChI=1S/C26H24N4O2S/c1-31-22-15-18(10-11-21(22)32-19-7-3-4-8-19)28-25-12-13-26-27-16-20(30(26)29-25)24-14-17-6-2-5-9-23(17)33-24/h2,5-6,9-16,19H,3-4,7-8H2,1H3,(H,28,29)
InChIKeySQVDMMYQTJRJGJ-UHFFFAOYSA-N
XLogP6.68
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.68
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-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 78425976) is 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is COc1cc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)ccc1OC1CCCC1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is SQVDMMYQTJRJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-31-22-15-18(10-11-21(22)32-19-7-3-4-8-19)28-25-12-13-26-27-16-20(30(26)29-25)24-14-17-6-2-5-9-23(17)33-24/h2,5-6,9-16,19H,3-4,7-8H2,1H3,(H,28,29).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 456.57 g/mol, XLogP of 6.68, 6 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-(4-cyclopentyloxy-3-methoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78425976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).