(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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

C129H141BClF10N25O21S8 — CID 160836015

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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
SMILESCC(=O)SC[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](COS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H27F2N5O3S2.C25H27F2N5O5S2.C24H25F2N5O5S2.C24H25F2N5O3S.C20H22BFN2O4S.C10H15ClFN3O/c1-15-6-8-18(9-7-15)38(35,36)33-13-20(19-10-17(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(3,4)5)14-37-16(2)34;1-15-6-8-17(9-7-15)39(35,36)32-13-19(18-10-16(26)11-29-24(18)32)22-28-12-20(27)23(31-22)30-21(25(2,3)4)14-37-38(5,33)34;1-14-5-7-16(8-6-14)38(35,36)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(24(2,3)4)13-37(32,33)34;1-14-5-7-16(8-6-14)35(33,34)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(13-32)24(2,3)4;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;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h6-13,22H,14H2,1-5H3,(H,29,31,32);6-13,21H,14H2,1-5H3,(H,28,30,31);5-12,20H,13H2,1-4H3,(H,27,29,30)(H,32,33,34);5-12,20,32H,13H2,1-4H3,(H,27,29,30);6-12H,1-5H3;4,7,16H,5H2,1-3H3,(H,13,14,15)/t22-;21-;2*20-;;7-/m1111.1/s1
InChIKeySHKOVFMNURFRMP-OTLBTQTISA-N
MW2870.48 g/mol
LogP22.82
Rot. Bonds34

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 160836015) has the molecular formula C129H141BClF10N25O21S8 and a molecular weight of 2870.48 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 CID160836015
Molecular FormulaC129H141BClF10N25O21S8
Molecular Weight2870.48 g/mol
Exact Mass2867.81
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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
SMILESCC(=O)SC[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](COS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H27F2N5O3S2.C25H27F2N5O5S2.C24H25F2N5O5S2.C24H25F2N5O3S.C20H22BFN2O4S.C10H15ClFN3O/c1-15-6-8-18(9-7-15)38(35,36)33-13-20(19-10-17(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(3,4)5)14-37-16(2)34;1-15-6-8-17(9-7-15)39(35,36)32-13-19(18-10-16(26)11-29-24(18)32)22-28-12-20(27)23(31-22)30-21(25(2,3)4)14-37-38(5,33)34;1-14-5-7-16(8-6-14)38(35,36)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(24(2,3)4)13-37(32,33)34;1-14-5-7-16(8-6-14)35(33,34)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(13-32)24(2,3)4;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;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h6-13,22H,14H2,1-5H3,(H,29,31,32);6-13,21H,14H2,1-5H3,(H,28,30,31);5-12,20H,13H2,1-4H3,(H,27,29,30)(H,32,33,34);5-12,20,32H,13H2,1-4H3,(H,27,29,30);6-12H,1-5H3;4,7,16H,5H2,1-3H3,(H,13,14,15)/t22-;21-;2*20-;;7-/m1111.1/s1
InChIKeySHKOVFMNURFRMP-OTLBTQTISA-N
XLogP22.82
TPSA622.58 Ų
H-Bond Donors8
H-Bond Acceptors46
Rotatable Bonds34
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002870.48
LogP ≤ 522.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 160836015) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](COS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 SHKOVFMNURFRMP-OTLBTQTISA-N. The full InChI is InChI=1S/C26H27F2N5O3S2.C25H27F2N5O5S2.C24H25F2N5O5S2.C24H25F2N5O3S.C20H22BFN2O4S.C10H15ClFN3O/c1-15-6-8-18(9-7-15)38(35,36)33-13-20(19-10-17(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(3,4)5)14-37-16(2)34;1-15-6-8-17(9-7-15)39(35,36)32-13-19(18-10-16(26)11-29-24(18)32)22-28-12-20(27)23(31-22)30-21(25(2,3)4)14-37-38(5,33)34;1-14-5-7-16(8-6-14)38(35,36)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(24(2,3)4)13-37(32,33)34;1-14-5-7-16(8-6-14)35(33,34)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(13-32)24(2,3)4;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;1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h6-13,22H,14H2,1-5H3,(H,29,31,32);6-13,21H,14H2,1-5H3,(H,28,30,31);5-12,20H,13H2,1-4H3,(H,27,29,30)(H,32,33,34);5-12,20,32H,13H2,1-4H3,(H,27,29,30);6-12H,1-5H3;4,7,16H,5H2,1-3H3,(H,13,14,15)/t22-;21-;2*20-;;7-/m1111.1/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 2870.48 g/mol, XLogP of 22.82, 34 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-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 160836015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).