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

C21H24N4OS — CID 121419130

IUPAC4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol
SMILESCc1cc2cc(-c3cnc4ccc(NCCC(C)CO)nn34)sc2cc1C
InChIInChI=1S/C21H24N4OS/c1-13(12-26)6-7-22-20-4-5-21-23-11-17(25(21)24-20)19-10-16-8-14(2)15(3)9-18(16)27-19/h4-5,8-11,13,26H,6-7,12H2,1-3H3,(H,22,24)
InChIKeyHFKCDCTYRSIDPP-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.66
Rot. Bonds6

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

4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol (PubChem CID 121419130) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol
PubChem CID121419130
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol
SMILESCc1cc2cc(-c3cnc4ccc(NCCC(C)CO)nn34)sc2cc1C
InChIInChI=1S/C21H24N4OS/c1-13(12-26)6-7-22-20-4-5-21-23-11-17(25(21)24-20)19-10-16-8-14(2)15(3)9-18(16)27-19/h4-5,8-11,13,26H,6-7,12H2,1-3H3,(H,22,24)
InChIKeyHFKCDCTYRSIDPP-UHFFFAOYSA-N
XLogP4.66
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
The IUPAC name of 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol (CID 121419130) is 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol.
What is the SMILES notation for 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
The canonical SMILES for 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol is Cc1cc2cc(-c3cnc4ccc(NCCC(C)CO)nn34)sc2cc1C.
What is the InChIKey of 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
The InChIKey is HFKCDCTYRSIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-13(12-26)6-7-22-20-4-5-21-23-11-17(25(21)24-20)19-10-16-8-14(2)15(3)9-18(16)27-19/h4-5,8-11,13,26H,6-7,12H2,1-3H3,(H,22,24).
What are the key properties of 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol has a molecular weight of 380.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5,6-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol is sourced from PubChem (CID 121419130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).