magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide

C114H139BrF8MgN20O15S3 — CID 157340225

About magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide

magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide (PubChem CID 157340225) has the molecular formula C114H139BrF8MgN20O15S3 and a molecular weight of 2381.88 g/mol. Its IUPAC name is magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide.

Molecular Properties

• Compound Name: magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide
• PubChem CID: 157340225
• Molecular Formula: C114H139BrF8MgN20O15S3
• Molecular Weight: 2381.88 g/mol
• Exact Mass: 2378.88
• IUPAC Name: magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide
• SMILES: CCC(C)(C)C=O.CCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCOC(=O)CC(N)C(C)(C)CC.CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)CC.CC[C-](C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(F)cnc32)cc1.O=CCc1ccccc1.[Br-].[Mg+2]
• InChI: InChI=1S/C28H31F2N5O4S.2C19H21F2N5O2.C19H14F2N4O3S2.C10H21NO2.C8H8O.C6H12O.C5H11.BrH.Mg/c1-6-28(4,5)23(13-24(36)39-7-2)33-26-22(30)15-31-25(34-26)21-16-35(27-20(21)12-18(29)14-32-27)40(37,38)19-10-8-17(3)9-11-19;2*1-4-19(2,3)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-5-10(3,4)8(11)7-9(12)13-6-2;9-7-6-8-4-2-1-3-5-8;1-4-6(2,3)5-7;1-4-5(2)3;;/h8-12,14-16,23H,6-7,13H2,1-5H3,(H,31,33,34);2*5,7-9,14H,4,6H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);3-10H,1-2H3;8H,5-7,11H2,1-4H3;1-5,7H,6H2;5H,4H2,1-3H3;4H2,1-3H3;1H;/q;;;;;;;-1;;+2/p-1/t;2*14-;;;;;;;/m.10......./s1
• InChIKey: SNAYIUPRZWGOBM-BWCPUWIWSA-M
• XLogP: 19.91
• TPSA: 504.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2381.88
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide?

The IUPAC name of magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide (CID 157340225) is magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide.

What is the SMILES notation for magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide?

The canonical SMILES for magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide is CCC(C)(C)C=O.CCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCOC(=O)CC(N)C(C)(C)CC.CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)CC.CC[C-](C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(F)cnc32)cc1.O=CCc1ccccc1.[Br-].[Mg+2].

What is the InChIKey of magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide?

The InChIKey is SNAYIUPRZWGOBM-BWCPUWIWSA-M. The full InChI is InChI=1S/C28H31F2N5O4S.2C19H21F2N5O2.C19H14F2N4O3S2.C10H21NO2.C8H8O.C6H12O.C5H11.BrH.Mg/c1-6-28(4,5)23(13-24(36)39-7-2)33-26-22(30)15-31-25(34-26)21-16-35(27-20(21)12-18(29)14-32-27)40(37,38)19-10-8-17(3)9-11-19;2*1-4-19(2,3)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-5-10(3,4)8(11)7-9(12)13-6-2;9-7-6-8-4-2-1-3-5-8;1-4-6(2,3)5-7;1-4-5(2)3;;/h8-12,14-16,23H,6-7,13H2,1-5H3,(H,31,33,34);2*5,7-9,14H,4,6H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);3-10H,1-2H3;8H,5-7,11H2,1-4H3;1-5,7H,6H2;5H,4H2,1-3H3;4H2,1-3H3;1H;/q;;;;;;;-1;;+2/p-1/t;2*14-;;;;;;;/m.10......./s1.

What are the key properties of magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide?

magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide has a molecular weight of 2381.88 g/mol, XLogP of 19.91, 38 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;2,2-dimethylbutanal;ethyl 3-amino-4,4-dimethylhexanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylhexanoate;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylhexanoic acid;2-methylbutane;2-phenylacetaldehyde;bromide is sourced from PubChem (CID 157340225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).