4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate

C86H95BBrN17O9 — CID 158177790

About 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate

4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 158177790) has the molecular formula C86H95BBrN17O9 and a molecular weight of 1601.53 g/mol. Its IUPAC name is 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 158177790
• Molecular Formula: C86H95BBrN17O9
• Molecular Weight: 1601.53 g/mol
• Exact Mass: 1599.68
• IUPAC Name: 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate
• SMILES: Brc1cnc2ccc(NCc3ccccc3)nn12.CC(C)(C)OC(=O)CC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1.CC(C)(C)OC(=O)NC1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.NC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1
• InChI: InChI=1S/C29H31N5O3.C23H22N6O.C21H31BN2O5.C13H11BrN4/c1-29(2,3)37-28(36)16-21-15-27(35)33(19-21)23-11-9-22(10-12-23)24-18-31-26-14-13-25(32-34(24)26)30-17-20-7-5-4-6-8-20;24-18-12-23(30)28(15-18)19-8-6-17(7-9-19)20-14-26-22-11-10-21(27-29(20)22)25-13-16-4-2-1-3-5-16;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;14-11-9-16-13-7-6-12(17-18(11)13)15-8-10-4-2-1-3-5-10/h4-14,18,21H,15-17,19H2,1-3H3,(H,30,32);1-11,14,18H,12-13,15,24H2,(H,25,27);8-11,15H,12-13H2,1-7H3,(H,23,26);1-7,9H,8H2,(H,15,17)
• InChIKey: FYFAPGNOFHTMQQ-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 296.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.53
LogP ≤ 5	13.89
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 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate (CID 158177790) is 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[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 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate is Brc1cnc2ccc(NCc3ccccc3)nn12.CC(C)(C)OC(=O)CC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1.CC(C)(C)OC(=O)NC1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.NC1CC(=O)N(c2ccc(-c3cnc4ccc(NCc5ccccc5)nn34)cc2)C1.

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

The InChIKey is FYFAPGNOFHTMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C23H22N6O.C21H31BN2O5.C13H11BrN4/c1-29(2,3)37-28(36)16-21-15-27(35)33(19-21)23-11-9-22(10-12-23)24-18-31-26-14-13-25(32-34(24)26)30-17-20-7-5-4-6-8-20;24-18-12-23(30)28(15-18)19-8-6-17(7-9-19)20-14-26-22-11-10-21(27-29(20)22)25-13-16-4-2-1-3-5-16;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;14-11-9-16-13-7-6-12(17-18(11)13)15-8-10-4-2-1-3-5-10/h4-14,18,21H,15-17,19H2,1-3H3,(H,30,32);1-11,14,18H,12-13,15,24H2,(H,25,27);8-11,15H,12-13H2,1-7H3,(H,23,26);1-7,9H,8H2,(H,15,17).

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

4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[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 1601.53 g/mol, XLogP of 13.89, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;N-benzyl-3-bromoimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[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 158177790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).