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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid

C81H106Cl2F6N16O13S5 — CID 158577858

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid (PubChem CID 158577858) has the molecular formula C81H106Cl2F6N16O13S5 and a molecular weight of 1857.07 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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid.

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
• PubChem CID: 158577858
• Molecular Formula: C81H106Cl2F6N16O13S5
• Molecular Weight: 1857.07 g/mol
• Exact Mass: 1854.60
• 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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
• SMILES: CC(C)(C)OC(=O)CS(=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(=O)CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)CC(=O)OC(C)(C)C)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C30H35F2N5O5S2.C19H21F2N5O3S.C16H25ClFN3O3S.C16H25ClFN3O2S/c1-18-8-10-20(11-9-18)44(40,41)37-15-22(21-12-19(31)13-34-28(21)37)26-33-14-23(32)27(36-26)35-24(29(2,3)4)16-43(39)17-25(38)42-30(5,6)7;1-19(2,3)14(8-30(29)9-15(27)28)25-18-13(21)7-24-17(26-18)12-6-23-16-11(12)4-10(20)5-22-16;1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-25(23)9-12(22)24-16(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/h8-15,24H,16-17H2,1-7H3,(H,33,35,36);4-7,14H,8-9H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);7,11H,8-9H2,1-6H3,(H,19,20,21);7,11H,8-9H2,1-6H3,(H,19,20,21)/t24-,43?;14-,30?;11-,25?;11-/m1111/s1
• InChIKey: HSWOCAUWBOSQEQ-XVTWSQICSA-N
• XLogP: 15.55
• TPSA: 399.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.07
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid (CID 158577858) 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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid.

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid is CC(C)(C)OC(=O)CS(=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(=O)CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?

The InChIKey is HSWOCAUWBOSQEQ-XVTWSQICSA-N. The full InChI is InChI=1S/C30H35F2N5O5S2.C19H21F2N5O3S.C16H25ClFN3O3S.C16H25ClFN3O2S/c1-18-8-10-20(11-9-18)44(40,41)37-15-22(21-12-19(31)13-34-28(21)37)26-33-14-23(32)27(36-26)35-24(29(2,3)4)16-43(39)17-25(38)42-30(5,6)7;1-19(2,3)14(8-30(29)9-15(27)28)25-18-13(21)7-24-17(26-18)12-6-23-16-11(12)4-10(20)5-22-16;1-15(2,3)11(20-13-10(18)7-19-14(17)21-13)8-25(23)9-12(22)24-16(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/h8-15,24H,16-17H2,1-7H3,(H,33,35,36);4-7,14H,8-9H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26);7,11H,8-9H2,1-6H3,(H,19,20,21);7,11H,8-9H2,1-6H3,(H,19,20,21)/t24-,43?;14-,30?;11-,25?;11-/m1111/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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?

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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid has a molecular weight of 1857.07 g/mol, XLogP of 15.55, 28 rotatable bonds, 6 hydrogen bond donors, and 28 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]sulfinylacetate;tert-butyl 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetate;2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid is sourced from PubChem (CID 158577858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).