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

C17H15N5S — CID 66890564

IUPAC3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESNc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C17H15N5S/c18-13-5-3-12(4-6-13)15-11-20-17-8-7-16(21-22(15)17)19-10-14-2-1-9-23-14/h1-9,11H,10,18H2,(H,19,21)
InChIKeyATLADHCNBBRFCR-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.65
Rot. Bonds4

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

3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 66890564) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID66890564
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESNc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C17H15N5S/c18-13-5-3-12(4-6-13)15-11-20-17-8-7-16(21-22(15)17)19-10-14-2-1-9-23-14/h1-9,11H,10,18H2,(H,19,21)
InChIKeyATLADHCNBBRFCR-UHFFFAOYSA-N
XLogP3.65
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
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-(2-thiophen-2-yl-1H-imidazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 71450204
7-(Cyclopropylamino)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 70692773
Ikk-IN-4
CID 25093448
3-[1-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1H-1,2,3-triazol-4-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138102
US9737542, Example 9
CID 118008699
2-[(1-Methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44549080

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine (CID 66890564) is 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is Nc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is ATLADHCNBBRFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c18-13-5-3-12(4-6-13)15-11-20-17-8-7-16(21-22(15)17)19-10-14-2-1-9-23-14/h1-9,11H,10,18H2,(H,19,21).
What are the key properties of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine?
3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 321.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 66890564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).