2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C120H149BCl4F7N23O18S3 — CID 158240329

About 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158240329) has the molecular formula C120H149BCl4F7N23O18S3 and a molecular weight of 2583.47 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 158240329
• Molecular Formula: C120H149BCl4F7N23O18S3
• Molecular Weight: 2583.47 g/mol
• Exact Mass: 2579.93
• IUPAC Name: 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CCOC(=O)[C@@H]1CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.CCOC(=O)[C@@H]1CCC[C@H](N)C1.CSc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)N5CCCC5)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.O=C(N[C@@H]1CCCC(Nc2nc(Cl)ncc2F)C1)N1CCCC1.O=C(O)[C@@H]1CCCC(Nc2nc(Cl)ncc2F)C1
• InChI: InChI=1S/C29H31F2N7O3S.C20H22BFN2O4S.C18H24O4.C15H21ClFN5O.C13H17ClFN3O2.C11H13ClFN3O2.C9H17NO2.C5H4ClFN2S/c1-18-7-9-22(10-8-18)42(40,41)38-17-24(23-13-19(30)15-33-28(23)38)26-32-16-25(31)27(36-26)34-20-5-4-6-21(14-20)35-29(39)37-11-2-3-12-37;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-2-21-18(20)16-10-6-9-15(11-16)12-17(19)22-13-14-7-4-3-5-8-14;16-14-18-9-12(17)13(21-14)19-10-4-3-5-11(8-10)20-15(23)22-6-1-2-7-22;1-2-20-12(19)8-4-3-5-9(6-8)17-11-10(15)7-16-13(14)18-11;12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18;1-2-12-9(11)7-4-3-5-8(10)6-7;1-10-4-3(7)2-8-5(6)9-4/h7-10,13,15-17,20-21H,2-6,11-12,14H2,1H3,(H,35,39)(H,32,34,36);6-12H,1-5H3;3-5,7-8,15-16H,2,6,9-13H2,1H3;9-11H,1-8H2,(H,20,23)(H,18,19,21);7-9H,2-6H2,1H3,(H,16,17,18);5-7H,1-4H2,(H,17,18)(H,14,15,16);7-8H,2-6,10H2,1H3;2H,1H3/t20?,21-;;15-,16+;10?,11-;8-,9?;6-,7?;7-,8+;/m1.01111./s1
• InChIKey: GFLRZSAXSPHLLT-VJLKTBRASA-N
• XLogP: 22.34
• TPSA: 532.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2583.47
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158240329) is 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CCOC(=O)[C@@H]1CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)[C@@H]1CCC[C@H](CC(=O)OCc2ccccc2)C1.CCOC(=O)[C@@H]1CCC[C@H](N)C1.CSc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)N5CCCC5)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.O=C(N[C@@H]1CCCC(Nc2nc(Cl)ncc2F)C1)N1CCCC1.O=C(O)[C@@H]1CCCC(Nc2nc(Cl)ncc2F)C1.

What is the InChIKey of 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is GFLRZSAXSPHLLT-VJLKTBRASA-N. The full InChI is InChI=1S/C29H31F2N7O3S.C20H22BFN2O4S.C18H24O4.C15H21ClFN5O.C13H17ClFN3O2.C11H13ClFN3O2.C9H17NO2.C5H4ClFN2S/c1-18-7-9-22(10-8-18)42(40,41)38-17-24(23-13-19(30)15-33-28(23)38)26-32-16-25(31)27(36-26)34-20-5-4-6-21(14-20)35-29(39)37-11-2-3-12-37;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-2-21-18(20)16-10-6-9-15(11-16)12-17(19)22-13-14-7-4-3-5-8-14;16-14-18-9-12(17)13(21-14)19-10-4-3-5-11(8-10)20-15(23)22-6-1-2-7-22;1-2-20-12(19)8-4-3-5-9(6-8)17-11-10(15)7-16-13(14)18-11;12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18;1-2-12-9(11)7-4-3-5-8(10)6-7;1-10-4-3(7)2-8-5(6)9-4/h7-10,13,15-17,20-21H,2-6,11-12,14H2,1H3,(H,35,39)(H,32,34,36);6-12H,1-5H3;3-5,7-8,15-16H,2,6,9-13H2,1H3;9-11H,1-8H2,(H,20,23)(H,18,19,21);7-9H,2-6H2,1H3,(H,16,17,18);5-7H,1-4H2,(H,17,18)(H,14,15,16);7-8H,2-6,10H2,1H3;2H,1H3/t20?,21-;;15-,16+;10?,11-;8-,9?;6-,7?;7-,8+;/m1.01111./s1.

What are the key properties of 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 2583.47 g/mol, XLogP of 22.34, 28 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158240329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).