3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

C₁₀₆H₁₃₃B₂Br₂Cl₂F₈N₁₅O₉Si₂ — CID 159878279

About 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (PubChem CID 159878279) has the molecular formula C₁₀₆H₁₃₃B₂Br₂Cl₂F₈N₁₅O₉Si₂ and a molecular weight of 2221.82 g/mol. Its IUPAC name is 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

Molecular Properties

• Compound Name: 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
• PubChem CID: 159878279
• Molecular Formula: C₁₀₆H₁₃₃B₂Br₂Cl₂F₈N₁₅O₉Si₂
• Molecular Weight: 2221.82 g/mol
• Exact Mass: 2217.78
• IUPAC Name: 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
• SMILES: CC#CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc23)c1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(CN3CCC(F)(F)CC3)cc2)OC1(C)C.C[Si](C)(C)CCOCn1c(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc2c(Cl)ncnc21.C[Si](C)(C)CCOCn1c(Br)cc2c(Cl)ncnc21.FC1(F)CCNCC1.Nc1cccc(O)c1
• InChI: InChI=1S/C28H25F2N5O2.C24H31ClF2N4OSi.C18H26BF2NO2.C13H18BBrO2.C12H17BrClN3OSi.C6H7NO.C5H9F2N/c1-2-4-25(36)33-21-5-3-6-22(15-21)37-27-23-16-24(34-26(23)31-18-32-27)20-9-7-19(8-10-20)17-35-13-11-28(29,30)12-14-35;1-33(2,3)13-12-32-17-31-21(14-20-22(25)28-16-29-23(20)31)19-6-4-18(5-7-19)15-30-10-8-24(26,27)9-11-30;1-16(2)17(3,4)24-19(23-16)15-7-5-14(6-8-15)13-22-11-9-18(20,21)10-12-22;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-19(2,3)5-4-18-8-17-10(13)6-9-11(14)15-7-16-12(9)17;7-5-2-1-3-6(8)4-5;6-5(7)1-3-8-4-2-5/h3,5-10,15-16,18H,11-14,17H2,1H3,(H,33,36)(H,31,32,34);4-7,14,16H,8-13,15,17H2,1-3H3;5-8H,9-13H2,1-4H3;5-8H,9H2,1-4H3;6-7H,4-5,8H2,1-3H3;1-4,8H,7H2;8H,1-4H2
• InChIKey: NTERVAWJEOKQRP-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 264.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.82
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The IUPAC name of 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (CID 159878279) is 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

What is the SMILES notation for 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The canonical SMILES for 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is CC#CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc23)c1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.CC1(C)OB(c2ccc(CN3CCC(F)(F)CC3)cc2)OC1(C)C.C[Si](C)(C)CCOCn1c(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc2c(Cl)ncnc21.C[Si](C)(C)CCOCn1c(Br)cc2c(Cl)ncnc21.FC1(F)CCNCC1.Nc1cccc(O)c1.

What is the InChIKey of 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The InChIKey is NTERVAWJEOKQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2.C24H31ClF2N4OSi.C18H26BF2NO2.C13H18BBrO2.C12H17BrClN3OSi.C6H7NO.C5H9F2N/c1-2-4-25(36)33-21-5-3-6-22(15-21)37-27-23-16-24(34-26(23)31-18-32-27)20-9-7-19(8-10-20)17-35-13-11-28(29,30)12-14-35;1-33(2,3)13-12-32-17-31-21(14-20-22(25)28-16-29-23(20)31)19-6-4-18(5-7-19)15-30-10-8-24(26,27)9-11-30;1-16(2)17(3,4)24-19(23-16)15-7-5-14(6-8-15)13-22-11-9-18(20,21)10-12-22;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-19(2,3)5-4-18-8-17-10(13)6-9-11(14)15-7-16-12(9)17;7-5-2-1-3-6(8)4-5;6-5(7)1-3-8-4-2-5/h3,5-10,15-16,18H,11-14,17H2,1H3,(H,33,36)(H,31,32,34);4-7,14,16H,8-13,15,17H2,1-3H3;5-8H,9-13H2,1-4H3;5-8H,9H2,1-4H3;6-7H,4-5,8H2,1-3H3;1-4,8H,7H2;8H,1-4H2.

What are the key properties of 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine has a molecular weight of 2221.82 g/mol, XLogP of 24.14, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminophenol;2-[(6-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4,4-difluoropiperidine;N-[3-[[6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-ynamide;4,4-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is sourced from PubChem (CID 159878279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159878279 — identifiers, structure, computed properties (public domain)

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