3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

C22H24N4OS — CID 121419134

IUPAC3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc2cc(-c3cnc4ccc(NC5CCCC(O)C5)nn34)sc2cc1C
InChIInChI=1S/C22H24N4OS/c1-13-8-15-10-20(28-19(15)9-14(13)2)18-12-23-22-7-6-21(25-26(18)22)24-16-4-3-5-17(27)11-16/h6-10,12,16-17,27H,3-5,11H2,1-2H3,(H,24,25)
InChIKeyNZDOKAHURICRBV-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.94
Rot. Bonds3

About 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 121419134) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
PubChem CID121419134
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc2cc(-c3cnc4ccc(NC5CCCC(O)C5)nn34)sc2cc1C
InChIInChI=1S/C22H24N4OS/c1-13-8-15-10-20(28-19(15)9-14(13)2)18-12-23-22-7-6-21(25-26(18)22)24-16-4-3-5-17(27)11-16/h6-10,12,16-17,27H,3-5,11H2,1-2H3,(H,24,25)
InChIKeyNZDOKAHURICRBV-UHFFFAOYSA-N
XLogP4.94
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 121419134) is 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is Cc1cc2cc(-c3cnc4ccc(NC5CCCC(O)C5)nn34)sc2cc1C.
What is the InChIKey of 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is NZDOKAHURICRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-13-8-15-10-20(28-19(15)9-14(13)2)18-12-23-22-7-6-21(25-26(18)22)24-16-4-3-5-17(27)11-16/h6-10,12,16-17,27H,3-5,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 392.53 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 121419134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).