N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C22H17FN4O2S — CID 90388230

IUPACN-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cc(F)ccc5s4)n3n2)cc1OC
InChIInChI=1S/C22H17FN4O2S/c1-28-17-5-4-15(11-18(17)29-2)25-21-7-8-22-24-12-16(27(22)26-21)20-10-13-9-14(23)3-6-19(13)30-20/h3-12H,1-2H3,(H,25,26)
InChIKeyPLLDFLJIOUYCPM-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.51
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388230) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388230
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cc(F)ccc5s4)n3n2)cc1OC
InChIInChI=1S/C22H17FN4O2S/c1-28-17-5-4-15(11-18(17)29-2)25-21-7-8-22-24-12-16(27(22)26-21)20-10-13-9-14(23)3-6-19(13)30-20/h3-12H,1-2H3,(H,25,26)
InChIKeyPLLDFLJIOUYCPM-UHFFFAOYSA-N
XLogP5.51
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90388230) is N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5cc(F)ccc5s4)n3n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is PLLDFLJIOUYCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-28-17-5-4-15(11-18(17)29-2)25-21-7-8-22-24-12-16(27(22)26-21)20-10-13-9-14(23)3-6-19(13)30-20/h3-12H,1-2H3,(H,25,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 420.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).