Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
C91H98B2Br5Cl2MgN22O9+ — CID 158788234
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmagnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3n2)C(c2ccccn2)CC4)cn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(NC2=NC(c3ccccn3)CC2)c(Br)n1.Clc1ccc2nc3n(c2n1)C(c1ccccn1)CC3.Nc1ccc(Br)nc1Br.O=C1CCC(=O)N1.O=C1CCC(c2ccccn2)N1.[Br-].[CH2+]C(C)(O)c1ncc(Br)cn1.[Mg+2].[c-]1ccccn1
InChIInChI=1S/C21H20N6O.C14H12BrClN4.C14H11ClN4.C12H24B2O4.C9H10N2O.C7H8BrN2O.C5H4Br2N2.C5H4N.C4H5NO2.BrH.Mg/c1-21(2,28)20-23-11-13(12-24-20)14-6-7-16-19(26-14)27-17(8-9-18(27)25-16)15-5-3-4-10-22-15;15-14-11(4-6-12(16)20-14)19-13-7-5-10(18-13)9-3-1-2-8-17-9;15-12-6-4-10-14(18-12)19-11(5-7-13(19)17-10)9-3-1-2-8-16-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-5-4-8(11-9)7-3-1-2-6-10-7;1-7(2,11)6-9-3-5(8)4-10-6;6-4-2-1-3(8)5(7)9-4;1-2-4-6-5-3-1;6-3-1-2-4(7)5-3;;/h3-7,10-12,17,28H,8-9H2,1-2H3;1-4,6,8,10H,5,7H2,(H,18,19);1-4,6,8,11H,5,7H2;1-8H3;1-3,6,8H,4-5H2,(H,11,12);3-4,11H,1H2,2H3;1-2H,8H2;1-4H;1-2H2,(H,5,6,7);1H;/q;;;;;+1;;-1;;;+2/p-1
InChIKeyPYMHQMPMWRSNEF-UHFFFAOYSA-M
MW2160.28 g/mol
LogP13.98
Rot. Bonds9
About Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (PubChem CID 158788234) has the molecular formula C91H98B2Br5Cl2MgN22O9+ and a molecular weight of 2160.28 g/mol. Its IUPAC name is magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide.
Molecular Properties
| Compound Name | Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide |
|---|---|
| PubChem CID | 158788234 |
| Molecular Formula | C91H98B2Br5Cl2MgN22O9+ |
| Molecular Weight | 2160.28 g/mol |
| Exact Mass | 2153.32 |
| IUPAC Name | magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide |
| SMILES | CC(C)(O)c1ncc(-c2ccc3nc4n(c3n2)C(c2ccccn2)CC4)cn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(NC2=NC(c3ccccn3)CC2)c(Br)n1.Clc1ccc2nc3n(c2n1)C(c1ccccn1)CC3.Nc1ccc(Br)nc1Br.O=C1CCC(=O)N1.O=C1CCC(c2ccccn2)N1.[Br-].[CH2+]C(C)(O)c1ncc(Br)cn1.[Mg+2].[c-]1ccccn1 |
| InChI | InChI=1S/C21H20N6O.C14H12BrClN4.C14H11ClN4.C12H24B2O4.C9H10N2O.C7H8BrN2O.C5H4Br2N2.C5H4N.C4H5NO2.BrH.Mg/c1-21(2,28)20-23-11-13(12-24-20)14-6-7-16-19(26-14)27-17(8-9-18(27)25-16)15-5-3-4-10-22-15;15-14-11(4-6-12(16)20-14)19-13-7-5-10(18-13)9-3-1-2-8-17-9;15-12-6-4-10-14(18-12)19-11(5-7-13(19)17-10)9-3-1-2-8-16-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-5-4-8(11-9)7-3-1-2-6-10-7;1-7(2,11)6-9-3-5(8)4-10-6;6-4-2-1-3(8)5(7)9-4;1-2-4-6-5-3-1;6-3-1-2-4(7)5-3;;/h3-7,10-12,17,28H,8-9H2,1-2H3;1-4,6,8,10H,5,7H2,(H,18,19);1-4,6,8,11H,5,7H2;1-8H3;1-3,6,8H,4-5H2,(H,11,12);3-4,11H,1H2,2H3;1-2H,8H2;1-4H;1-2H2,(H,5,6,7);1H;/q;;;;;+1;;-1;;;+2/p-1 |
| InChIKey | PYMHQMPMWRSNEF-UHFFFAOYSA-M |
| XLogP | 13.98 |
| TPSA | 406.27 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2160.28 |
| LogP ≤ 5 | 13.98 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The IUPAC name of Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (CID 158788234) is magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide.
What is the SMILES notation for Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The canonical SMILES for Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide is CC(C)(O)c1ncc(-c2ccc3nc4n(c3n2)C(c2ccccn2)CC4)cn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(NC2=NC(c3ccccn3)CC2)c(Br)n1.Clc1ccc2nc3n(c2n1)C(c1ccccn1)CC3.Nc1ccc(Br)nc1Br.O=C1CCC(=O)N1.O=C1CCC(c2ccccn2)N1.[Br-].[CH2+]C(C)(O)c1ncc(Br)cn1.[Mg+2].[c-]1ccccn1.
What is the InChIKey of Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The InChIKey is PYMHQMPMWRSNEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N6O.C14H12BrClN4.C14H11ClN4.C12H24B2O4.C9H10N2O.C7H8BrN2O.C5H4Br2N2.C5H4N.C4H5NO2.BrH.Mg/c1-21(2,28)20-23-11-13(12-24-20)14-6-7-16-19(26-14)27-17(8-9-18(27)25-16)15-5-3-4-10-22-15;15-14-11(4-6-12(16)20-14)19-13-7-5-10(18-13)9-3-1-2-8-17-9;15-12-6-4-10-14(18-12)19-11(5-7-13(19)17-10)9-3-1-2-8-16-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-5-4-8(11-9)7-3-1-2-6-10-7;1-7(2,11)6-9-3-5(8)4-10-6;6-4-2-1-3(8)5(7)9-4;1-2-4-6-5-3-1;6-3-1-2-4(7)5-3;;/h3-7,10-12,17,28H,8-9H2,1-2H3;1-4,6,8,10H,5,7H2,(H,18,19);1-4,6,8,11H,5,7H2;1-8H3;1-3,6,8H,4-5H2,(H,11,12);3-4,11H,1H2,2H3;1-2H,8H2;1-4H;1-2H2,(H,5,6,7);1H;/q;;;;;+1;;-1;;;+2/p-1.
What are the key properties of Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide has a molecular weight of 2160.28 g/mol, XLogP of 13.98, 9 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for Magnesium;2-bromo-6-chloro-N-(2-pyridin-2-yl-3,4-dihydro-2H-pyrrol-5-yl)pyridin-3-amine;2-(5-bromopyrimidin-2-yl)propan-2-ol;11-chloro-3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene;2,6-dibromopyridin-3-amine;2H-pyridin-2-ide;5-pyridin-2-ylpyrrolidin-2-one;2-[5-(3-pyridin-2-yl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]propan-2-ol;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide is sourced from PubChem (CID 158788234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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