3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

C18H16N4S — CID 126475788

IUPAC3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C18H16N4S/c1-13-4-6-14(7-5-13)16-12-20-18-9-8-17(21-22(16)18)19-11-15-3-2-10-23-15/h2-10,12H,11H2,1H3,(H,19,21)
InChIKeyPNTIJRIWQBGTKQ-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.38
Rot. Bonds4

About 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 126475788) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID126475788
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C18H16N4S/c1-13-4-6-14(7-5-13)16-12-20-18-9-8-17(21-22(16)18)19-11-15-3-2-10-23-15/h2-10,12H,11H2,1H3,(H,19,21)
InChIKeyPNTIJRIWQBGTKQ-UHFFFAOYSA-N
XLogP4.38
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ikk-IN-3
CID 10215156
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
5,8-Dimethyl-2-[2-(1-methyl-2-thiophen-2-ylimidazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53236526
5,8-dimethyl-2-[2-(2-thiophen-2-yl-1H-imidazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 71450204
4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093443
Ikk-IN-4
CID 25093448
4-[6-(Benzylamino)imidazo[1,2-B]pyridazin-3-Yl]benzonitrile
CID 122179540
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
US9737542, Example 9
CID 118008699

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (CID 126475788) is 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is Cc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is PNTIJRIWQBGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-13-4-6-14(7-5-13)16-12-20-18-9-8-17(21-22(16)18)19-11-15-3-2-10-23-15/h2-10,12H,11H2,1H3,(H,19,21).
What are the key properties of 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 320.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 126475788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).