(4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate

C89H101BBrN17O9 — CID 158038692

About (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate

(4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 158038692) has the molecular formula C89H101BBrN17O9 and a molecular weight of 1643.61 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 158038692
• Molecular Formula: C89H101BBrN17O9
• Molecular Weight: 1643.61 g/mol
• Exact Mass: 1641.72
• IUPAC Name: (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1)c1ccccc1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1ccccc1.C[C@@H](Nc1ccc2ncc(Br)n2n1)c1ccccc1
• InChI: InChI=1S/C30H33N5O3.C24H24N6O.C21H31BN2O5.C14H13BrN4/c1-20(22-8-6-5-7-9-22)32-26-14-15-27-31-18-25(35(27)33-26)23-10-12-24(13-11-23)34-19-21(16-28(34)36)17-29(37)38-30(2,3)4;1-16(17-5-3-2-4-6-17)27-22-11-12-23-26-14-21(30(23)28-22)18-7-9-20(10-8-18)29-15-19(25)13-24(29)31;1-19(2,3)27-18(26)23-15-12-17(25)24(13-15)16-10-8-14(9-11-16)22-28-20(4,5)21(6,7)29-22;1-10(11-5-3-2-4-6-11)17-13-7-8-14-16-9-12(15)19(14)18-13/h5-15,18,20-21H,16-17,19H2,1-4H3,(H,32,33);2-12,14,16,19H,13,15,25H2,1H3,(H,27,28);8-11,15H,12-13H2,1-7H3,(H,23,26);2-10H,1H3,(H,17,18)/t20-,21-;16-,19+;15-;10-/m1101/s1
• InChIKey: FIBULRNOOIBPTH-BUPASZBHSA-N
• XLogP: 15.57
• TPSA: 296.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.61
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate (CID 158038692) is (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1)c1ccccc1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1ccccc1.C[C@@H](Nc1ccc2ncc(Br)n2n1)c1ccccc1.

What is the InChIKey of (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate?

The InChIKey is FIBULRNOOIBPTH-BUPASZBHSA-N. The full InChI is InChI=1S/C30H33N5O3.C24H24N6O.C21H31BN2O5.C14H13BrN4/c1-20(22-8-6-5-7-9-22)32-26-14-15-27-31-18-25(35(27)33-26)23-10-12-24(13-11-23)34-19-21(16-28(34)36)17-29(37)38-30(2,3)4;1-16(17-5-3-2-4-6-17)27-22-11-12-23-26-14-21(30(23)28-22)18-7-9-20(10-8-18)29-15-19(25)13-24(29)31;1-19(2,3)27-18(26)23-15-12-17(25)24(13-15)16-10-8-14(9-11-16)22-28-20(4,5)21(6,7)29-22;1-10(11-5-3-2-4-6-11)17-13-7-8-14-16-9-12(15)19(14)18-13/h5-15,18,20-21H,16-17,19H2,1-4H3,(H,32,33);2-12,14,16,19H,13,15,25H2,1H3,(H,27,28);8-11,15H,12-13H2,1-7H3,(H,23,26);2-10H,1H3,(H,17,18)/t20-,21-;16-,19+;15-;10-/m1101/s1.

What are the key properties of (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate?

(4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 1643.61 g/mol, XLogP of 15.57, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-phenylethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-5-oxo-1-[4-[6-[[(1R)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 158038692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).