4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

C21H22N4OS — CID 90388106

IUPAC4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cccc2cc(-c3cnc4ccc(NC5CCC(O)CC5)nn34)sc12
InChIInChI=1S/C21H22N4OS/c1-13-3-2-4-14-11-18(27-21(13)14)17-12-22-20-10-9-19(24-25(17)20)23-15-5-7-16(26)8-6-15/h2-4,9-12,15-16,26H,5-8H2,1H3,(H,23,24)
InChIKeyPEJAUCFKNSBYIB-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.63
Rot. Bonds3

About 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 90388106) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
PubChem CID90388106
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cccc2cc(-c3cnc4ccc(NC5CCC(O)CC5)nn34)sc12
InChIInChI=1S/C21H22N4OS/c1-13-3-2-4-14-11-18(27-21(13)14)17-12-22-20-10-9-19(24-25(17)20)23-15-5-7-16(26)8-6-15/h2-4,9-12,15-16,26H,5-8H2,1H3,(H,23,24)
InChIKeyPEJAUCFKNSBYIB-UHFFFAOYSA-N
XLogP4.63
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 90388106) is 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is Cc1cccc2cc(-c3cnc4ccc(NC5CCC(O)CC5)nn34)sc12.
What is the InChIKey of 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is PEJAUCFKNSBYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-13-3-2-4-14-11-18(27-21(13)14)17-12-22-20-10-9-19(24-25(17)20)23-15-5-7-16(26)8-6-15/h2-4,9-12,15-16,26H,5-8H2,1H3,(H,23,24).
What are the key properties of 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 378.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90388106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).