tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid

C98H99N21O10 — CID 158787567

About tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid

tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid (PubChem CID 158787567) has the molecular formula C98H99N21O10 and a molecular weight of 1731.01 g/mol. Its IUPAC name is tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
• PubChem CID: 158787567
• Molecular Formula: C98H99N21O10
• Molecular Weight: 1731.01 g/mol
• Exact Mass: 1729.79
• IUPAC Name: tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(N)cc1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1
• InChI: InChI=1S/C34H35N7O3.C30H27N7O3.C23H22N6O2.C11H15NO2/c1-22-8-7-18-40(22)30-12-6-11-29(38-30)37-28-21-27(39-41-19-17-35-31(28)41)24-9-5-10-25(20-24)32(42)36-26-15-13-23(14-16-26)33(43)44-34(2,3)4;1-19-5-4-15-36(19)27-9-3-8-26(34-27)33-25-18-24(35-37-16-14-31-28(25)37)21-6-2-7-22(17-21)29(38)32-23-12-10-20(11-13-23)30(39)40;1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h5-6,9-17,19-22H,7-8,18H2,1-4H3,(H,36,42)(H,37,38);2-3,6-14,16-19H,4-5,15H2,1H3,(H,32,38)(H,33,34)(H,39,40);2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);4-7H,12H2,1-3H3
• InChIKey: IRWKUPADCLDGCO-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 386.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.01
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?

The IUPAC name of tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid (CID 158787567) is tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid.

What is the SMILES notation for tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?

The canonical SMILES for tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid is CC(C)(C)OC(=O)c1ccc(N)cc1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)OC(C)(C)C)cc4)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.

What is the InChIKey of tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?

The InChIKey is IRWKUPADCLDGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3.C30H27N7O3.C23H22N6O2.C11H15NO2/c1-22-8-7-18-40(22)30-12-6-11-29(38-30)37-28-21-27(39-41-19-17-35-31(28)41)24-9-5-10-25(20-24)32(42)36-26-15-13-23(14-16-26)33(43)44-34(2,3)4;1-19-5-4-15-36(19)27-9-3-8-26(34-27)33-25-18-24(35-37-16-14-31-28(25)37)21-6-2-7-22(17-21)29(38)32-23-12-10-20(11-13-23)30(39)40;1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h5-6,9-17,19-22H,7-8,18H2,1-4H3,(H,36,42)(H,37,38);2-3,6-14,16-19H,4-5,15H2,1H3,(H,32,38)(H,33,34)(H,39,40);2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);4-7H,12H2,1-3H3.

What are the key properties of tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?

tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid has a molecular weight of 1731.01 g/mol, XLogP of 18.65, 20 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-aminobenzoate;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 158787567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).