magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide

C101H116BrCl8MgN13O14S5 — CID 161384337

About magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide

magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide (PubChem CID 161384337) has the molecular formula C101H116BrCl8MgN13O14S5 and a molecular weight of 2284.28 g/mol. Its IUPAC name is magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide.

Molecular Properties

• Compound Name: magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide
• PubChem CID: 161384337
• Molecular Formula: C101H116BrCl8MgN13O14S5
• Molecular Weight: 2284.28 g/mol
• Exact Mass: 2277.39
• IUPAC Name: magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide
• SMILES: C.C.CC(O)(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CCO.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)(O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)=O)c(Cl)s2)C[C@@H]1C.C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(C)(O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1CO.Clc1c[c-]ccc1.[Br-].[Mg+2]
• InChI: InChI=1S/C25H27Cl2N3O2S.C24H25Cl2N3O3S.C23H24Cl2N4O6S2.C19H22ClN3O2S.C6H4Cl.C2H6O.2CH4.BrH.Mg/c1-4-15-9-18(8-14(15)2)30-24-19(12-28-13-29-24)22(31)21-11-20(23(27)33-21)25(3,32)16-6-5-7-17(26)10-16;1-13-6-17(7-14(13)11-30)29-23-18(10-27-12-28-23)21(31)20-9-19(22(26)33-20)24(2,32)15-4-3-5-16(25)8-15;1-23(32,13-3-2-4-14(24)6-13)17-8-19(36-21(17)25)20(31)16-9-27-11-28-22(16)29-15-5-12(18(30)7-15)10-35-37(26,33)34;1-4-12-6-13(5-10(12)2)23-19-15(8-21-9-22-19)17(25)16-7-14(11(3)24)18(20)26-16;7-6-4-2-1-3-5-6;1-2-3;;;;/h5-7,10-15,18,32H,4,8-9H2,1-3H3,(H,28,29,30);3-5,8-10,12-14,17,30,32H,6-7,11H2,1-2H3,(H,27,28,29);2-4,6,8-9,11-12,15,18,30,32H,5,7,10H2,1H3,(H2,26,33,34)(H,27,28,29);7-10,12-13H,4-6H2,1-3H3,(H,21,22,23);1-2,4-5H;3H,2H2,1H3;2*1H4;1H;/q;;;;-1;;;;;+2/p-1/t14-,15-,18-,25?;13-,14+,17-,24?;12-,15-,18+,23?;10-,12-,13-;;;;;;/m0010....../s1
• InChIKey: SLVYOPQAPBWSQK-RDOSXBRSSA-M
• XLogP: 19.72
• TPSA: 427.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2284.28
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide?

The IUPAC name of magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide (CID 161384337) is magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide.

What is the SMILES notation for magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide?

The canonical SMILES for magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide is C.C.CC(O)(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CCO.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)(O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)=O)c(Cl)s2)C[C@@H]1C.C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(C)(O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1CO.Clc1c[c-]ccc1.[Br-].[Mg+2].

What is the InChIKey of magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide?

The InChIKey is SLVYOPQAPBWSQK-RDOSXBRSSA-M. The full InChI is InChI=1S/C25H27Cl2N3O2S.C24H25Cl2N3O3S.C23H24Cl2N4O6S2.C19H22ClN3O2S.C6H4Cl.C2H6O.2CH4.BrH.Mg/c1-4-15-9-18(8-14(15)2)30-24-19(12-28-13-29-24)22(31)21-11-20(23(27)33-21)25(3,32)16-6-5-7-17(26)10-16;1-13-6-17(7-14(13)11-30)29-23-18(10-27-12-28-23)21(31)20-9-19(22(26)33-20)24(2,32)15-4-3-5-16(25)8-15;1-23(32,13-3-2-4-14(24)6-13)17-8-19(36-21(17)25)20(31)16-9-27-11-28-22(16)29-15-5-12(18(30)7-15)10-35-37(26,33)34;1-4-12-6-13(5-10(12)2)23-19-15(8-21-9-22-19)17(25)16-7-14(11(3)24)18(20)26-16;7-6-4-2-1-3-5-6;1-2-3;;;;/h5-7,10-15,18,32H,4,8-9H2,1-3H3,(H,28,29,30);3-5,8-10,12-14,17,30,32H,6-7,11H2,1-2H3,(H,27,28,29);2-4,6,8-9,11-12,15,18,30,32H,5,7,10H2,1H3,(H2,26,33,34)(H,27,28,29);7-10,12-13H,4-6H2,1-3H3,(H,21,22,23);1-2,4-5H;3H,2H2,1H3;2*1H4;1H;/q;;;;-1;;;;;+2/p-1/t14-,15-,18-,25?;13-,14+,17-,24?;12-,15-,18+,23?;10-,12-,13-;;;;;;/m0010....../s1.

What are the key properties of magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide?

magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide has a molecular weight of 2284.28 g/mol, XLogP of 19.72, 29 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;chlorobenzene;[(1R,2S,4R)-4-[[5-[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[5-chloro-4-[1-(3-chlorophenyl)-1-hydroxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol;methane;bromide is sourced from PubChem (CID 161384337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).