methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C49H50N12O4 — CID 157485400

About methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 157485400) has the molecular formula C49H50N12O4 and a molecular weight of 871.02 g/mol. Its IUPAC name is methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
• PubChem CID: 157485400
• Molecular Formula: C49H50N12O4
• Molecular Weight: 871.02 g/mol
• Exact Mass: 870.41
• IUPAC Name: methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
• SMILES: COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)c1C.Cc1c(C(=O)O)cccc1-c1cc(Nc2cccc(N3CCC[C@@H]3C)n2)c2nccn2n1
• InChI: InChI=1S/C25H26N6O2.C24H24N6O2/c1-16-7-6-13-30(16)23-11-5-10-22(28-23)27-21-15-20(29-31-14-12-26-24(21)31)18-8-4-9-19(17(18)2)25(32)33-3;1-15-6-5-12-29(15)22-10-4-9-21(27-22)26-20-14-19(28-30-13-11-25-23(20)30)17-7-3-8-18(16(17)2)24(31)32/h4-5,8-12,14-16H,6-7,13H2,1-3H3,(H,27,28);3-4,7-11,13-15H,5-6,12H2,1-2H3,(H,26,27)(H,31,32)/t16-;15-/m00/s1
• InChIKey: BWQQGBJJBHJGFB-HSFSLCHJSA-N
• XLogP: 9.15
• TPSA: 180.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.02
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?

The IUPAC name of methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 157485400) is methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

What is the SMILES notation for methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?

The canonical SMILES for methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)c1C.Cc1c(C(=O)O)cccc1-c1cc(Nc2cccc(N3CCC[C@@H]3C)n2)c2nccn2n1.

What is the InChIKey of methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?

The InChIKey is BWQQGBJJBHJGFB-HSFSLCHJSA-N. The full InChI is InChI=1S/C25H26N6O2.C24H24N6O2/c1-16-7-6-13-30(16)23-11-5-10-22(28-23)27-21-15-20(29-31-14-12-26-24(21)31)18-8-4-9-19(17(18)2)25(32)33-3;1-15-6-5-12-29(15)22-10-4-9-21(27-22)26-20-14-19(28-30-13-11-25-23(20)30)17-7-3-8-18(16(17)2)24(31)32/h4-5,8-12,14-16H,6-7,13H2,1-3H3,(H,27,28);3-4,7-11,13-15H,5-6,12H2,1-2H3,(H,26,27)(H,31,32)/t16-;15-/m00/s1.

What are the key properties of methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?

methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 871.02 g/mol, XLogP of 9.15, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;2-methyl-3-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 157485400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).