7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C98H143B3Br4Cl2IN10O20P3 — CID 161033401

About 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161033401) has the molecular formula C98H143B3Br4Cl2IN10O20P3 and a molecular weight of 2424.06 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161033401
• Molecular Formula: C98H143B3Br4Cl2IN10O20P3
• Molecular Weight: 2424.06 g/mol
• Exact Mass: 2418.51
• IUPAC Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOP(=O)(CCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1)OCC.CCOP(=O)(CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)OCC.CCOP(=O)(CCOc1cccc(Br)c1)OCC.ClCCBr.ClCCOc1cccc(Br)c1.Nc1ncnc2c1c(I)cn2C1CC(CN2CCC2)C1.Oc1cccc(Br)c1
• InChI: InChI=1S/C26H36N5O4P.C18H30BO6P.C14H18IN5.C12H24B2O4.C12H18BrO4P.C8H8BrClO.C6H5BrO.C2H4BrCl/c1-3-34-36(32,35-4-2)12-11-33-22-8-5-7-20(15-22)23-17-31(26-24(23)25(27)28-18-29-26)21-13-19(14-21)16-30-9-6-10-30;1-7-22-26(20,23-8-2)13-12-21-16-11-9-10-15(14-16)19-24-17(3,4)18(5,6)25-19;15-11-7-20(14-12(11)13(16)17-8-18-14)10-4-9(5-10)6-19-2-1-3-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-16-18(14,17-4-2)9-8-15-12-7-5-6-11(13)10-12;9-7-2-1-3-8(6-7)11-5-4-10;7-5-2-1-3-6(8)4-5;3-1-2-4/h5,7-8,15,17-19,21H,3-4,6,9-14,16H2,1-2H3,(H2,27,28,29);9-11,14H,7-8,12-13H2,1-6H3;7-10H,1-6H2,(H2,16,17,18);1-8H3;5-7,10H,3-4,8-9H2,1-2H3;1-3,6H,4-5H2;1-4,8H;1-2H2
• InChIKey: TZXSSFBOBQBWCY-UHFFFAOYSA-N
• XLogP: 24.07
• TPSA: 339.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2424.06
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161033401) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOP(=O)(CCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1)OCC.CCOP(=O)(CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1)OCC.CCOP(=O)(CCOc1cccc(Br)c1)OCC.ClCCBr.ClCCOc1cccc(Br)c1.Nc1ncnc2c1c(I)cn2C1CC(CN2CCC2)C1.Oc1cccc(Br)c1.

What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is TZXSSFBOBQBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O4P.C18H30BO6P.C14H18IN5.C12H24B2O4.C12H18BrO4P.C8H8BrClO.C6H5BrO.C2H4BrCl/c1-3-34-36(32,35-4-2)12-11-33-22-8-5-7-20(15-22)23-17-31(26-24(23)25(27)28-18-29-26)21-13-19(14-21)16-30-9-6-10-30;1-7-22-26(20,23-8-2)13-12-21-16-11-9-10-15(14-16)19-24-17(3,4)18(5,6)25-19;15-11-7-20(14-12(11)13(16)17-8-18-14)10-4-9(5-10)6-19-2-1-3-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-16-18(14,17-4-2)9-8-15-12-7-5-6-11(13)10-12;9-7-2-1-3-8(6-7)11-5-4-10;7-5-2-1-3-6(8)4-5;3-1-2-4/h5,7-8,15,17-19,21H,3-4,6,9-14,16H2,1-2H3,(H2,27,28,29);9-11,14H,7-8,12-13H2,1-6H3;7-10H,1-6H2,(H2,16,17,18);1-8H3;5-7,10H,3-4,8-9H2,1-2H3;1-3,6H,4-5H2;1-4,8H;1-2H2.

What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2424.06 g/mol, XLogP of 24.07, 37 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;1-bromo-2-chloroethane;1-bromo-3-(2-chloroethoxy)benzene;1-bromo-3-(2-diethoxyphosphorylethoxy)benzene;3-bromophenol;2-[3-(2-diethoxyphosphorylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161033401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).