3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol

C35H31N9OS2 — CID 126672782

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

3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol (PubChem CID 126672782) has the molecular formula C35H31N9OS2 and a molecular weight of 657.83 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
• PubChem CID: 126672782
• Molecular Formula: C35H31N9OS2
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.21
• IUPAC Name: 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
• SMILES: Nc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.OCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
• InChI: InChI=1S/C18H16N4OS.C17H15N5S/c23-12-13-3-5-14(6-4-13)16-11-20-18-8-7-17(21-22(16)18)19-10-15-2-1-9-24-15;18-13-5-3-12(4-6-13)15-11-20-17-8-7-16(21-22(15)17)19-10-14-2-1-9-23-14/h1-9,11,23H,10,12H2,(H,19,21);1-9,11H,10,18H2,(H,19,21)
• InChIKey: XBXYNOKFANHBAS-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 130.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?

The IUPAC name of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol (CID 126672782) is 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol.

What is the SMILES notation for 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?

The canonical SMILES for 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol is Nc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.OCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.

What is the InChIKey of 3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?

The InChIKey is XBXYNOKFANHBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS.C17H15N5S/c23-12-13-3-5-14(6-4-13)16-11-20-18-8-7-17(21-22(16)18)19-10-15-2-1-9-24-15;18-13-5-3-12(4-6-13)15-11-20-17-8-7-16(21-22(15)17)19-10-14-2-1-9-23-14/h1-9,11,23H,10,12H2,(H,19,21);1-9,11H,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;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?

3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol has a molecular weight of 657.83 g/mol, XLogP of 7.21, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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;[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol is sourced from PubChem (CID 126672782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).