lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate

C118H156KLiN20O22S10 — CID 158380424

About lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate

lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate (PubChem CID 158380424) has the molecular formula C118H156KLiN20O22S10 and a molecular weight of 2573.37 g/mol. Its IUPAC name is lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate
• PubChem CID: 158380424
• Molecular Formula: C118H156KLiN20O22S10
• Molecular Weight: 2573.37 g/mol
• Exact Mass: 2570.87
• IUPAC Name: lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate
• SMILES: CC(=O)SC[C@@H]1CCC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1.CC(=O)[S-].CCS(=O)(=O)C[C@@H]1CCC(N(C)c2ncnc3[nH]ccc23)[C@@H](C)C1.CCS(=O)(=O)C[C@@H]1CCC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1.Cc1ccc(S(=O)(=O)OC[C@@H]2CCC(N(C)c3ncnc4c3ccn4S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC[C@@H](CS(=O)(=O)O)C[C@@H]4C)ncnc32)cc1.O.[K+].[Li+].[OH-]
• InChI: InChI=1S/C29H34N4O5S2.C24H32N4O4S2.C24H30N4O3S2.C22H28N4O5S2.C17H26N4O2S.C2H4OS.K.Li.2H2O/c1-20-5-10-24(11-6-20)39(34,35)33-16-15-26-28(30-19-31-29(26)33)32(4)27-14-9-23(17-22(27)3)18-38-40(36,37)25-12-7-21(2)8-13-25;1-5-33(29,30)15-19-8-11-22(18(3)14-19)27(4)23-21-12-13-28(24(21)26-16-25-23)34(31,32)20-9-6-17(2)7-10-20;1-16-5-8-20(9-6-16)33(30,31)28-12-11-21-23(25-15-26-24(21)28)27(4)22-10-7-19(13-17(22)2)14-32-18(3)29;1-15-4-7-18(8-5-15)33(30,31)26-11-10-19-21(23-14-24-22(19)26)25(3)20-9-6-17(12-16(20)2)13-32(27,28)29;1-4-24(22,23)10-13-5-6-15(12(2)9-13)21(3)17-14-7-8-18-16(14)19-11-20-17;1-2(3)4;;;;/h5-8,10-13,15-16,19,22-23,27H,9,14,17-18H2,1-4H3;6-7,9-10,12-13,16,18-19,22H,5,8,11,14-15H2,1-4H3;5-6,8-9,11-12,15,17,19,22H,7,10,13-14H2,1-4H3;4-5,7-8,10-11,14,16-17,20H,6,9,12-13H2,1-3H3,(H,27,28,29);7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,18,19,20);1H3,(H,3,4);;;2*1H2/q;;;;;;2*+1;;/p-2/t22-,23+,27?;18-,19+,22?;17-,19+,22?;16-,17+,20?;12-,13+,15?;;;;;/m00000...../s1
• InChIKey: MGXPTTGSJGZFCK-SCMFJBGHSA-L
• XLogP: 11.91
• TPSA: 578.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2573.37
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate?

The IUPAC name of lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate (CID 158380424) is lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate.

What is the SMILES notation for lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate?

The canonical SMILES for lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate is CC(=O)SC[C@@H]1CCC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1.CC(=O)[S-].CCS(=O)(=O)C[C@@H]1CCC(N(C)c2ncnc3[nH]ccc23)[C@@H](C)C1.CCS(=O)(=O)C[C@@H]1CCC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1.Cc1ccc(S(=O)(=O)OC[C@@H]2CCC(N(C)c3ncnc4c3ccn4S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C2)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC[C@@H](CS(=O)(=O)O)C[C@@H]4C)ncnc32)cc1.O.[K+].[Li+].[OH-].

What is the InChIKey of lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate?

The InChIKey is MGXPTTGSJGZFCK-SCMFJBGHSA-L. The full InChI is InChI=1S/C29H34N4O5S2.C24H32N4O4S2.C24H30N4O3S2.C22H28N4O5S2.C17H26N4O2S.C2H4OS.K.Li.2H2O/c1-20-5-10-24(11-6-20)39(34,35)33-16-15-26-28(30-19-31-29(26)33)32(4)27-14-9-23(17-22(27)3)18-38-40(36,37)25-12-7-21(2)8-13-25;1-5-33(29,30)15-19-8-11-22(18(3)14-19)27(4)23-21-12-13-28(24(21)26-16-25-23)34(31,32)20-9-6-17(2)7-10-20;1-16-5-8-20(9-6-16)33(30,31)28-12-11-21-23(25-15-26-24(21)28)27(4)22-10-7-19(13-17(22)2)14-32-18(3)29;1-15-4-7-18(8-5-15)33(30,31)26-11-10-19-21(23-14-24-22(19)26)25(3)20-9-6-17(12-16(20)2)13-32(27,28)29;1-4-24(22,23)10-13-5-6-15(12(2)9-13)21(3)17-14-7-8-18-16(14)19-11-20-17;1-2(3)4;;;;/h5-8,10-13,15-16,19,22-23,27H,9,14,17-18H2,1-4H3;6-7,9-10,12-13,16,18-19,22H,5,8,11,14-15H2,1-4H3;5-6,8-9,11-12,15,17,19,22H,7,10,13-14H2,1-4H3;4-5,7-8,10-11,14,16-17,20H,6,9,12-13H2,1-3H3,(H,27,28,29);7-8,11-13,15H,4-6,9-10H2,1-3H3,(H,18,19,20);1H3,(H,3,4);;;2*1H2/q;;;;;;2*+1;;/p-2/t22-,23+,27?;18-,19+,22?;17-,19+,22?;16-,17+,20?;12-,13+,15?;;;;;/m00000...../s1.

What are the key properties of lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate?

lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate has a molecular weight of 2573.37 g/mol, XLogP of 11.91, 32 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;potassium;ethanethioate;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;N-[(2S,4R)-4-(ethylsulfonylmethyl)-2-methylcyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid;S-[[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl] ethanethioate;[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl 4-methylbenzenesulfonate;hydroxide;hydrate is sourced from PubChem (CID 158380424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).