N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C55H62N12O6 — CID 158965524

About N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 158965524) has the molecular formula C55H62N12O6 and a molecular weight of 987.18 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 158965524
• Molecular Formula: C55H62N12O6
• Molecular Weight: 987.18 g/mol
• Exact Mass: 986.49
• IUPAC Name: N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: COc1cccc(Nc2cc(NCC(C)(C)O)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Nc4cccc(O)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C28H32N6O3.C27H30N6O3/c1-17-12-18(8-11-22(17)27(35)32-19-9-10-19)24-15-29-26-23(30-16-28(2,3)36)14-25(33-34(24)26)31-20-6-5-7-21(13-20)37-4;1-16-11-17(7-10-21(16)26(35)31-18-8-9-18)23-14-28-25-22(29-15-27(2,3)36)13-24(32-33(23)25)30-19-5-4-6-20(34)12-19/h5-8,11-15,19,30,36H,9-10,16H2,1-4H3,(H,31,33)(H,32,35);4-7,10-14,18,29,34,36H,8-9,15H2,1-3H3,(H,30,32)(H,31,35)
• InChIKey: JNDNZNOTZVSFPK-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 236.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.18
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 158965524) is N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1cccc(Nc2cc(NCC(C)(C)O)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1.Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Nc4cccc(O)c4)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is JNDNZNOTZVSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.C27H30N6O3/c1-17-12-18(8-11-22(17)27(35)32-19-9-10-19)24-15-29-26-23(30-16-28(2,3)36)14-25(33-34(24)26)31-20-6-5-7-21(13-20)37-4;1-16-11-17(7-10-21(16)26(35)31-18-8-9-18)23-14-28-25-22(29-15-27(2,3)36)13-24(32-33(23)25)30-19-5-4-6-20(34)12-19/h5-8,11-15,19,30,36H,9-10,16H2,1-4H3,(H,31,33)(H,32,35);4-7,10-14,18,29,34,36H,8-9,15H2,1-3H3,(H,30,32)(H,31,35).

What are the key properties of N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 987.18 g/mol, XLogP of 8.76, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 158965524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).