(4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine

C103H115BBr2ClN21O9 — CID 159179294

About (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine

(4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine (PubChem CID 159179294) has the molecular formula C103H115BBr2ClN21O9 and a molecular weight of 1997.26 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine.

Molecular Properties

• Compound Name: (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine
• PubChem CID: 159179294
• Molecular Formula: C103H115BBr2ClN21O9
• Molecular Weight: 1997.26 g/mol
• Exact Mass: 1993.73
• IUPAC Name: (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1.CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.CN(Cc1ccccc1)c1ccc2ncc(Br)n2n1.CNCc1ccccc1.Clc1ccc2ncc(Br)n2n1
• InChI: InChI=1S/C30H33N5O3.C24H24N6O.C21H31BN2O5.C14H13BrN4.C8H11N.C6H3BrClN3/c1-30(2,3)38-29(37)17-22-16-28(36)34(20-22)24-12-10-23(11-13-24)25-18-31-26-14-15-27(32-35(25)26)33(4)19-21-8-6-5-7-9-21;1-28(15-17-5-3-2-4-6-17)23-12-11-22-26-14-21(30(22)27-23)18-7-9-20(10-8-18)29-16-19(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;1-18(10-11-5-3-2-4-6-11)14-8-7-13-16-9-12(15)19(13)17-14;1-9-7-8-5-3-2-4-6-8;7-4-3-9-6-2-1-5(8)10-11(4)6/h5-15,18,22H,16-17,19-20H2,1-4H3;2-12,14,19H,13,15-16,25H2,1H3;8-11,15H,12-13H2,1-7H3,(H,23,26);2-9H,10H2,1H3;2-6,9H,7H2,1H3;1-3H/t22-;19-;15-;;;/m100.../s1
• InChIKey: KMRKDSRMIGBOKO-NGGHWXPTSA-N
• XLogP: 17.51
• TPSA: 312.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.26
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine?

The IUPAC name of (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine (CID 159179294) is (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine.

What is the SMILES notation for (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine?

The canonical SMILES for (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine is CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1.CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.CN(Cc1ccccc1)c1ccc2ncc(Br)n2n1.CNCc1ccccc1.Clc1ccc2ncc(Br)n2n1.

What is the InChIKey of (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine?

The InChIKey is KMRKDSRMIGBOKO-NGGHWXPTSA-N. The full InChI is InChI=1S/C30H33N5O3.C24H24N6O.C21H31BN2O5.C14H13BrN4.C8H11N.C6H3BrClN3/c1-30(2,3)38-29(37)17-22-16-28(36)34(20-22)24-12-10-23(11-13-24)25-18-31-26-14-15-27(32-35(25)26)33(4)19-21-8-6-5-7-9-21;1-28(15-17-5-3-2-4-6-17)23-12-11-22-26-14-21(30(22)27-23)18-7-9-20(10-8-18)29-16-19(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;1-18(10-11-5-3-2-4-6-11)14-8-7-13-16-9-12(15)19(13)17-14;1-9-7-8-5-3-2-4-6-8;7-4-3-9-6-2-1-5(8)10-11(4)6/h5-15,18,22H,16-17,19-20H2,1-4H3;2-12,14,19H,13,15-16,25H2,1H3;8-11,15H,12-13H2,1-7H3,(H,23,26);2-9H,10H2,1H3;2-6,9H,7H2,1H3;1-3H/t22-;19-;15-;;;/m100.../s1.

What are the key properties of (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine?

(4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine has a molecular weight of 1997.26 g/mol, XLogP of 17.51, 20 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromo-N-methylimidazo[1,2-b]pyridazin-6-amine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 2-[(3R)-1-[4-[6-[benzyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-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;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 159179294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).