magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide

C136H182Br8F4MgN20O12S2 — CID 160801327

About magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide

magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide (PubChem CID 160801327) has the molecular formula C136H182Br8F4MgN20O12S2 and a molecular weight of 3092.74 g/mol. Its IUPAC name is magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide.

Molecular Properties

• Compound Name: magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide
• PubChem CID: 160801327
• Molecular Formula: C136H182Br8F4MgN20O12S2
• Molecular Weight: 3092.74 g/mol
• Exact Mass: 3082.69
• IUPAC Name: magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide
• SMILES: CC(=O)c1ccc(F)cc1Br.CC(C)(O)c1ccc(F)cc1Br.CC(C)c1ccc(F)c(C=O)c1Br.CC(C)c1ccc(F)cc1Br.CC(C)c1ccc2[nH]ncc2c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.S.S.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C37H54N8O4.C22H36N6O3.2C15H19BrN2O.C10H10BrFO.C10H11BrN2.C9H10BrFO.C9H10BrF.C8H6BrFO.CH3.BrH.Mg.2H2S/c1-25(2)27-12-13-31-29(22-38-45(31)32-11-7-8-21-47-32)33(27)44-16-14-28-30(23-44)39-35(48-24-26-10-9-15-41(26)6)40-34(28)42-17-19-43(20-18-42)36(46)49-37(3,4)5;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;2*1-10(2)11-6-7-13-12(15(11)16)9-17-18(13)14-5-3-4-8-19-14;1-6(2)7-3-4-9(12)8(5-13)10(7)11;1-6(2)7-3-4-9-8(10(7)11)5-12-13-9;1-9(2,12)7-4-3-6(11)5-8(7)10;1-6(2)8-4-3-7(11)5-9(8)10;1-5(11)7-3-2-6(10)4-8(7)9;;;;;/h12-13,22,25-26,32H,7-11,14-21,23-24H2,1-6H3;16,23H,5-15H2,1-4H3;2*6-7,9-10,14H,3-5,8H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3,(H,12,13);3-5,12H,1-2H3;3-6H,1-2H3;2-4H,1H3;1H3;1H;;2*1H2/q;;;;;;;;;-1;;+2;;/p-1/t26-,32?;16-;;;;;;;;;;;;/m00............/s1
• InChIKey: MZPFYPDSCGGYAW-JEIFIBLASA-M
• XLogP: 30.23
• TPSA: 321.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3092.74
LogP ≤ 5	30.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide?

The IUPAC name of magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide (CID 160801327) is magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide.

What is the SMILES notation for magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide?

The canonical SMILES for magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide is CC(=O)c1ccc(F)cc1Br.CC(C)(O)c1ccc(F)cc1Br.CC(C)c1ccc(F)c(C=O)c1Br.CC(C)c1ccc(F)cc1Br.CC(C)c1ccc2[nH]ncc2c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.S.S.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide?

The InChIKey is MZPFYPDSCGGYAW-JEIFIBLASA-M. The full InChI is InChI=1S/C37H54N8O4.C22H36N6O3.2C15H19BrN2O.C10H10BrFO.C10H11BrN2.C9H10BrFO.C9H10BrF.C8H6BrFO.CH3.BrH.Mg.2H2S/c1-25(2)27-12-13-31-29(22-38-45(31)32-11-7-8-21-47-32)33(27)44-16-14-28-30(23-44)39-35(48-24-26-10-9-15-41(26)6)40-34(28)42-17-19-43(20-18-42)36(46)49-37(3,4)5;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;2*1-10(2)11-6-7-13-12(15(11)16)9-17-18(13)14-5-3-4-8-19-14;1-6(2)7-3-4-9(12)8(5-13)10(7)11;1-6(2)7-3-4-9-8(10(7)11)5-12-13-9;1-9(2,12)7-4-3-6(11)5-8(7)10;1-6(2)8-4-3-7(11)5-9(8)10;1-5(11)7-3-2-6(10)4-8(7)9;;;;;/h12-13,22,25-26,32H,7-11,14-21,23-24H2,1-6H3;16,23H,5-15H2,1-4H3;2*6-7,9-10,14H,3-5,8H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3,(H,12,13);3-5,12H,1-2H3;3-6H,1-2H3;2-4H,1H3;1H3;1H;;2*1H2/q;;;;;;;;;-1;;+2;;/p-1/t26-,32?;16-;;;;;;;;;;;;/m00............/s1.

What are the key properties of magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide?

magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide has a molecular weight of 3092.74 g/mol, XLogP of 30.23, 21 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;1-(2-bromo-4-fluorophenyl)ethanone;2-(2-bromo-4-fluorophenyl)propan-2-ol;2-bromo-6-fluoro-3-propan-2-ylbenzaldehyde;2-bromo-4-fluoro-1-propan-2-ylbenzene;bis(4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole);4-bromo-5-propan-2-yl-1H-indazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;carbanide;sulfane;bromide is sourced from PubChem (CID 160801327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).