2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C85H120BCl6F7N20O11S6 — CID 162010617

About 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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 162010617) has the molecular formula C85H120BCl6F7N20O11S6 and a molecular weight of 2146.94 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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: 162010617
• Molecular Formula: C85H120BCl6F7N20O11S6
• Molecular Weight: 2146.94 g/mol
• Exact Mass: 2142.59
• IUPAC Name: 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F.CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C20H22BFN2O4S.C12H17ClFN3OS.C11H17ClFN3O3S.C11H17ClFN3O2S.C11H17ClFN3S.C10H15ClFN3O.C10H15ClFN3S/c1-13-6-8-15(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;1-7(18)19-6-9(12(2,3)4)16-10-8(14)5-15-11(13)17-10;1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9;1-11(2,3)8(6-19(4,17)18)15-9-7(13)5-14-10(12)16-9;1-11(2,3)8(6-17-4)15-9-7(13)5-14-10(12)16-9;2*1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h6-12H,1-5H3;5,9H,6H2,1-4H3,(H,15,16,17);5,8H,6H2,1-4H3,(H,14,15,16);5,8H,6H2,1-4H3,(H,14,15,16);5,8H,6H2,1-4H3,(H,14,15,16);2*4,7,16H,5H2,1-3H3,(H,13,14,15)/t;9-;3*8-;2*7-/m.111111/s1
• InChIKey: YTKOZNZPQVCHTA-AKGVLPRLSA-N
• XLogP: 19.18
• TPSA: 412.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.94
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 162010617) is 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F.CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F.CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.

What is the InChIKey of 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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 YTKOZNZPQVCHTA-AKGVLPRLSA-N. The full InChI is InChI=1S/C20H22BFN2O4S.C12H17ClFN3OS.C11H17ClFN3O3S.C11H17ClFN3O2S.C11H17ClFN3S.C10H15ClFN3O.C10H15ClFN3S/c1-13-6-8-15(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;1-7(18)19-6-9(12(2,3)4)16-10-8(14)5-15-11(13)17-10;1-11(2,3)8(6-19-20(4,17)18)15-9-7(13)5-14-10(12)16-9;1-11(2,3)8(6-19(4,17)18)15-9-7(13)5-14-10(12)16-9;1-11(2,3)8(6-17-4)15-9-7(13)5-14-10(12)16-9;2*1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h6-12H,1-5H3;5,9H,6H2,1-4H3,(H,15,16,17);5,8H,6H2,1-4H3,(H,14,15,16);5,8H,6H2,1-4H3,(H,14,15,16);5,8H,6H2,1-4H3,(H,14,15,16);2*4,7,16H,5H2,1-3H3,(H,13,14,15)/t;9-;3*8-;2*7-/m.111111/s1.

What are the key properties of 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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 2146.94 g/mol, XLogP of 19.18, 26 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfanylbutan-2-yl]-5-fluoropyrimidin-4-amine;2-chloro-N-[(2S)-3,3-dimethyl-1-methylsulfonylbutan-2-yl]-5-fluoropyrimidin-4-amine;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl] methanesulfonate;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 162010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).