6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate

C53H57N13O11 — CID 158220826

About 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate

6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate (PubChem CID 158220826) has the molecular formula C53H57N13O11 and a molecular weight of 1052.12 g/mol. Its IUPAC name is 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate.

Molecular Properties

• Compound Name: 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate
• PubChem CID: 158220826
• Molecular Formula: C53H57N13O11
• Molecular Weight: 1052.12 g/mol
• Exact Mass: 1051.43
• IUPAC Name: 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)CC2CCN(c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)C2)cc1.COC(=O)c1ccc(C(=O)O)cc1.COc1ccc(Nc2cc(N3CCC(N)C3)nn3ccnc23)nc1OC
• InChI: InChI=1S/C27H28N6O5.C17H21N7O2.C9H8O4/c1-36-22-8-9-23(30-26(22)37-2)29-20-15-24(31-33-13-11-28-25(20)33)32-12-10-17(16-32)14-21(34)18-4-6-19(7-5-18)27(35)38-3;1-25-13-3-4-14(21-17(13)26-2)20-12-9-15(23-7-5-11(18)10-23)22-24-8-6-19-16(12)24;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h4-9,11,13,15,17H,10,12,14,16H2,1-3H3,(H,29,30);3-4,6,8-9,11H,5,7,10,18H2,1-2H3,(H,20,21);2-5H,1H3,(H,10,11)
• InChIKey: GDFKYKWSAWSQQS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 286.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.12
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate?

The IUPAC name of 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate (CID 158220826) is 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate.

What is the SMILES notation for 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate?

The canonical SMILES for 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate is COC(=O)c1ccc(C(=O)CC2CCN(c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)C2)cc1.COC(=O)c1ccc(C(=O)O)cc1.COc1ccc(Nc2cc(N3CCC(N)C3)nn3ccnc23)nc1OC.

What is the InChIKey of 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate?

The InChIKey is GDFKYKWSAWSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5.C17H21N7O2.C9H8O4/c1-36-22-8-9-23(30-26(22)37-2)29-20-15-24(31-33-13-11-28-25(20)33)32-12-10-17(16-32)14-21(34)18-4-6-19(7-5-18)27(35)38-3;1-25-13-3-4-14(21-17(13)26-2)20-12-9-15(23-7-5-11(18)10-23)22-24-8-6-19-16(12)24;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h4-9,11,13,15,17H,10,12,14,16H2,1-3H3,(H,29,30);3-4,6,8-9,11H,5,7,10,18H2,1-2H3,(H,20,21);2-5H,1H3,(H,10,11).

What are the key properties of 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate?

6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate has a molecular weight of 1052.12 g/mol, XLogP of 6.36, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopyrrolidin-1-yl)-N-(5,6-dimethoxy-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;4-methoxycarbonylbenzoic acid;methyl 4-[2-[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetyl]benzoate is sourced from PubChem (CID 158220826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).