4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C18H13N5S — CID 126469830

IUPAC4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C18H13N5S/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h1-9,12H,11H2,(H,20,22)
InChIKeyCUXTYCDINHHRAK-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.94
Rot. Bonds4

About 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 126469830) has the molecular formula C18H13N5S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID126469830
Molecular FormulaC18H13N5S
Molecular Weight331.40 g/mol
Exact Mass331.09
IUPAC Name4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C18H13N5S/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h1-9,12H,11H2,(H,20,22)
InChIKeyCUXTYCDINHHRAK-UHFFFAOYSA-N
XLogP3.94
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 58857573
4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
CID 122179540
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
CID 44580273
3-[5-(ethoxymethyl)thiophen-2-yl]-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 143417751
3-pyridin-2-yl-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 134806645
3-(4-methylphenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 143711795
3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857801
N-benzyl-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-b]pyridazin-6-amine
CID 123679403
3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 126470014
4-[6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135923088
5-(6-methoxy-3-pyridinyl)-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285430
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 44580233

Frequently Asked Questions

What is the IUPAC name of 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 126469830) is 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.
What is the InChIKey of 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is CUXTYCDINHHRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5S/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(22-23(16)18)20-11-15-2-1-9-24-15/h1-9,12H,11H2,(H,20,22).
What are the key properties of 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 331.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 126469830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).