tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane

C98H143Cl3F7N17O16S6 — CID 157288233

About tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane

tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane (PubChem CID 157288233) has the molecular formula C98H143Cl3F7N17O16S6 and a molecular weight of 2247.07 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane
• PubChem CID: 157288233
• Molecular Formula: C98H143Cl3F7N17O16S6
• Molecular Weight: 2247.07 g/mol
• Exact Mass: 2243.82
• IUPAC Name: tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane
• SMILES: C.C.C.C.C.CC(C)(C)OC(=O)CS(=O)(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)OC(=O)CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F.CC(C)(C)[C@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)CS(=O)(=O)CC(=O)O.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C31H36F2N4O6S2.C20H22F2N4O4S.C16H25ClFN3O4S.C16H25ClFN3O2S.C10H15ClFN3S.5CH4/c1-19-8-10-22(11-9-19)45(41,42)37-16-24(23-13-21(32)14-35-29(23)37)28-34-15-25(33)26(36-28)12-20(30(2,3)4)17-44(39,40)18-27(38)43-31(5,6)7;1-20(2,3)11(9-31(29,30)10-17(27)28)4-16-15(22)8-25-19(26-16)14-7-24-18-13(14)5-12(21)6-23-18;1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-26(23,24)9-12(22)25-16(4,5)6;1-15(2,3)11(8-24-9-12(22)23-16(4,5)6)20-13-10(18)7-19-14(17)21-13;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8;;;;;/h8-11,13-16,20H,12,17-18H2,1-7H3;5-8,11H,4,9-10H2,1-3H3,(H,23,24)(H,27,28);7,11H,8-9H2,1-6H3,(H,19,20,21);7,11H,8-9H2,1-6H3,(H,19,20,21);4,7,16H,5H2,1-3H3,(H,13,14,15);5*1H4/t20-;3*11-;7-;;;;;/m11111...../s1
• InChIKey: BAMMAZJGBNZIDM-PYDFWKTMSA-N
• XLogP: 21.51
• TPSA: 464.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2247.07
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane?

The IUPAC name of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane (CID 157288233) is tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane.

What is the SMILES notation for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane?

The canonical SMILES for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane is C.C.C.C.C.CC(C)(C)OC(=O)CS(=O)(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)OC(=O)CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F.CC(C)(C)[C@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)CS(=O)(=O)CC(=O)O.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane?

The InChIKey is BAMMAZJGBNZIDM-PYDFWKTMSA-N. The full InChI is InChI=1S/C31H36F2N4O6S2.C20H22F2N4O4S.C16H25ClFN3O4S.C16H25ClFN3O2S.C10H15ClFN3S.5CH4/c1-19-8-10-22(11-9-19)45(41,42)37-16-24(23-13-21(32)14-35-29(23)37)28-34-15-25(33)26(36-28)12-20(30(2,3)4)17-44(39,40)18-27(38)43-31(5,6)7;1-20(2,3)11(9-31(29,30)10-17(27)28)4-16-15(22)8-25-19(26-16)14-7-24-18-13(14)5-12(21)6-23-18;1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-26(23,24)9-12(22)25-16(4,5)6;1-15(2,3)11(8-24-9-12(22)23-16(4,5)6)20-13-10(18)7-19-14(17)21-13;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8;;;;;/h8-11,13-16,20H,12,17-18H2,1-7H3;5-8,11H,4,9-10H2,1-3H3,(H,23,24)(H,27,28);7,11H,8-9H2,1-6H3,(H,19,20,21);7,11H,8-9H2,1-6H3,(H,19,20,21);4,7,16H,5H2,1-3H3,(H,13,14,15);5*1H4/t20-;3*11-;7-;;;;;/m11111...../s1.

What are the key properties of tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane?

tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane has a molecular weight of 2247.07 g/mol, XLogP of 21.51, 31 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfanylacetate;tert-butyl 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfonylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetate;(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfonylacetic acid;methane is sourced from PubChem (CID 157288233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).