4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

C23H26N4OS — CID 121419136

IUPAC4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc2sc(-c3cnc4ccc(NC5CCC(O)CC5)nn34)cc2c(C)c1C
InChIInChI=1S/C23H26N4OS/c1-13-10-20-18(15(3)14(13)2)11-21(29-20)19-12-24-23-9-8-22(26-27(19)23)25-16-4-6-17(28)7-5-16/h8-12,16-17,28H,4-7H2,1-3H3,(H,25,26)
InChIKeyGFOOEBAIUSXHKC-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.25
Rot. Bonds3

About 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 121419136) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
PubChem CID121419136
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc2sc(-c3cnc4ccc(NC5CCC(O)CC5)nn34)cc2c(C)c1C
InChIInChI=1S/C23H26N4OS/c1-13-10-20-18(15(3)14(13)2)11-21(29-20)19-12-24-23-9-8-22(26-27(19)23)25-16-4-6-17(28)7-5-16/h8-12,16-17,28H,4-7H2,1-3H3,(H,25,26)
InChIKeyGFOOEBAIUSXHKC-UHFFFAOYSA-N
XLogP5.25
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 121419136) is 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is Cc1cc2sc(-c3cnc4ccc(NC5CCC(O)CC5)nn34)cc2c(C)c1C.
What is the InChIKey of 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is GFOOEBAIUSXHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-13-10-20-18(15(3)14(13)2)11-21(29-20)19-12-24-23-9-8-22(26-27(19)23)25-16-4-6-17(28)7-5-16/h8-12,16-17,28H,4-7H2,1-3H3,(H,25,26).
What are the key properties of 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 406.56 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4,5,6-trimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 121419136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).