magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide

C78H57BrClF15MgN15O9S3+ — CID 159513489

About magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide

magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide (PubChem CID 159513489) has the molecular formula C78H57BrClF15MgN15O9S3+ and a molecular weight of 1869.24 g/mol. Its IUPAC name is magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide.

Molecular Properties

• Compound Name: magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide
• PubChem CID: 159513489
• Molecular Formula: C78H57BrClF15MgN15O9S3+
• Molecular Weight: 1869.24 g/mol
• Exact Mass: 1866.21
• IUPAC Name: magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide
• SMILES: Clc1ncnc2c1C=[C+]N2.O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(C3CC3)c12.O=Cc1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F.O=S(=O)(Nc1ccc(F)c(C(O)c2c[nH]c3ncnc(C4CC4)c23)c1F)c1ccc(C(F)(F)F)cc1.[Br-].[CH-]1CC1.[Mg+2].c1nc(C2CC2)c2cc[nH]c2n1
• InChI: InChI=1S/C23H17F5N4O3S.C23H15F5N4O3S.C14H8F5NO3S.C9H9N3.C6H3ClN3.C3H5.BrH.Mg/c2*24-15-7-8-16(32-36(34,35)13-5-3-12(4-6-13)23(26,27)28)19(25)18(15)21(33)14-9-29-22-17(14)20(11-1-2-11)30-10-31-22;15-11-5-6-12(13(16)10(11)7-21)20-24(22,23)9-3-1-8(2-4-9)14(17,18)19;1-2-6(1)8-7-3-4-10-9(7)12-5-11-8;7-5-4-1-2-8-6(4)10-3-9-5;1-2-3-1;;/h3-11,21,32-33H,1-2H2,(H,29,30,31);3-11,32H,1-2H2,(H,29,30,31);1-7,20H;3-6H,1-2H2,(H,10,11,12);1,3H,(H,8,9,10);1H,2-3H2;1H;/q;;;;+1;-1;;+2/p-1
• InChIKey: DXRXZZYDJIWEHP-UHFFFAOYSA-M
• XLogP: 14.55
• TPSA: 355.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.24
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide?

The IUPAC name of magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide (CID 159513489) is magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide.

What is the SMILES notation for magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide?

The canonical SMILES for magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide is Clc1ncnc2c1C=[C+]N2.O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(C3CC3)c12.O=Cc1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F.O=S(=O)(Nc1ccc(F)c(C(O)c2c[nH]c3ncnc(C4CC4)c23)c1F)c1ccc(C(F)(F)F)cc1.[Br-].[CH-]1CC1.[Mg+2].c1nc(C2CC2)c2cc[nH]c2n1.

What is the InChIKey of magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide?

The InChIKey is DXRXZZYDJIWEHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17F5N4O3S.C23H15F5N4O3S.C14H8F5NO3S.C9H9N3.C6H3ClN3.C3H5.BrH.Mg/c2*24-15-7-8-16(32-36(34,35)13-5-3-12(4-6-13)23(26,27)28)19(25)18(15)21(33)14-9-29-22-17(14)20(11-1-2-11)30-10-31-22;15-11-5-6-12(13(16)10(11)7-21)20-24(22,23)9-3-1-8(2-4-9)14(17,18)19;1-2-6(1)8-7-3-4-10-9(7)12-5-11-8;7-5-4-1-2-8-6(4)10-3-9-5;1-2-3-1;;/h3-11,21,32-33H,1-2H2,(H,29,30,31);3-11,32H,1-2H2,(H,29,30,31);1-7,20H;3-6H,1-2H2,(H,10,11,12);1,3H,(H,8,9,10);1H,2-3H2;1H;/q;;;;+1;-1;;+2/p-1.

What are the key properties of magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide?

magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide has a molecular weight of 1869.24 g/mol, XLogP of 14.55, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;4-chloro-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium;cyclopropane;4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;bromide is sourced from PubChem (CID 159513489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).