sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide

C143H195BBrN18NaO23 — CID 159764344

About sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide

sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide (PubChem CID 159764344) has the molecular formula C143H195BBrN18NaO23 and a molecular weight of 2647.94 g/mol. Its IUPAC name is sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide.

Molecular Properties

• Compound Name: sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide
• PubChem CID: 159764344
• Molecular Formula: C143H195BBrN18NaO23
• Molecular Weight: 2647.94 g/mol
• Exact Mass: 2645.38
• IUPAC Name: sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide
• SMILES: CCCCCCc1nc(C)nc2ccn(Cc3ccc(/C=C/C(=O)OCC)cc3OC)c12.CCCCCCc1nc(C)nc2ccn(Cc3ccc(Br)cc3OC)c12.CCCCCCc1nc(C)nc2ccn(Cc3ccc(CCC(=O)O)cc3OC)c12.CCCCCCc1nc(C)nc2ccn(Cc3ccc(CCC(=O)OCC)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC(=O)N4CCOCC4)cc3OC)c12.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.O=C(CO)N1CCOCC1.[Na+].[OH-]
• InChI: InChI=1S/C29H39N5O5.C26H35N3O3.C26H33N3O3.C24H31N3O3.C21H26BrN3O.C11H19BO4.C6H11NO3.Na.H2O/c1-3-4-5-6-7-23-28-24(32-29(30)31-23)12-13-34(28)19-22-10-8-21(18-25(22)37-2)9-11-27(36)39-20-26(35)33-14-16-38-17-15-33;2*1-5-7-8-9-10-22-26-23(28-19(3)27-22)15-16-29(26)18-21-13-11-20(17-24(21)31-4)12-14-25(30)32-6-2;1-4-5-6-7-8-20-24-21(26-17(2)25-20)13-14-27(24)16-19-11-9-18(10-12-23(28)29)15-22(19)30-3;1-4-5-6-7-8-18-21-19(24-15(2)23-18)11-12-25(21)14-16-9-10-17(22)13-20(16)26-3;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;8-5-6(9)7-1-3-10-4-2-7;;/h8,10,12-13,18H,3-7,9,11,14-17,19-20H2,1-2H3,(H2,30,31,32);11,13,15-17H,5-10,12,14,18H2,1-4H3;11-17H,5-10,18H2,1-4H3;9,11,13-15H,4-8,10,12,16H2,1-3H3,(H,28,29);9-13H,4-8,14H2,1-3H3;7-8H,6H2,1-5H3;8H,1-5H2;;1H2/q;;;;;;;+1;/p-1/b;;14-12+;;;8-7+
• InChIKey: NFHNNNWHCRPTTF-XOPJEOATSA-M
• XLogP: 22.46
• TPSA: 495.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 59
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.94
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

The IUPAC name of sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide (CID 159764344) is sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide.

What is the SMILES notation for sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

The canonical SMILES for sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide is CCCCCCc1nc(C)nc2ccn(Cc3ccc(/C=C/C(=O)OCC)cc3OC)c12.CCCCCCc1nc(C)nc2ccn(Cc3ccc(Br)cc3OC)c12.CCCCCCc1nc(C)nc2ccn(Cc3ccc(CCC(=O)O)cc3OC)c12.CCCCCCc1nc(C)nc2ccn(Cc3ccc(CCC(=O)OCC)cc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC(=O)N4CCOCC4)cc3OC)c12.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.O=C(CO)N1CCOCC1.[Na+].[OH-].

What is the InChIKey of sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

The InChIKey is NFHNNNWHCRPTTF-XOPJEOATSA-M. The full InChI is InChI=1S/C29H39N5O5.C26H35N3O3.C26H33N3O3.C24H31N3O3.C21H26BrN3O.C11H19BO4.C6H11NO3.Na.H2O/c1-3-4-5-6-7-23-28-24(32-29(30)31-23)12-13-34(28)19-22-10-8-21(18-25(22)37-2)9-11-27(36)39-20-26(35)33-14-16-38-17-15-33;2*1-5-7-8-9-10-22-26-23(28-19(3)27-22)15-16-29(26)18-21-13-11-20(17-24(21)31-4)12-14-25(30)32-6-2;1-4-5-6-7-8-20-24-21(26-17(2)25-20)13-14-27(24)16-19-11-9-18(10-12-23(28)29)15-22(19)30-3;1-4-5-6-7-8-18-21-19(24-15(2)23-18)11-12-25(21)14-16-9-10-17(22)13-20(16)26-3;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;8-5-6(9)7-1-3-10-4-2-7;;/h8,10,12-13,18H,3-7,9,11,14-17,19-20H2,1-2H3,(H2,30,31,32);11,13,15-17H,5-10,12,14,18H2,1-4H3;11-17H,5-10,18H2,1-4H3;9,11,13-15H,4-8,10,12,16H2,1-3H3,(H,28,29);9-13H,4-8,14H2,1-3H3;7-8H,6H2,1-5H3;8H,1-5H2;;1H2/q;;;;;;;+1;/p-1/b;;14-12+;;;8-7+;;;.

What are the key properties of sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide?

sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide has a molecular weight of 2647.94 g/mol, XLogP of 22.46, 59 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[(4-bromo-2-methoxyphenyl)methyl]-4-hexyl-2-methylpyrrolo[3,2-d]pyrimidine;ethyl 3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;ethyl (E)-3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;3-[4-[(4-hexyl-2-methylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoic acid;2-hydroxy-1-morpholin-4-ylethanone;(2-morpholin-4-yl-2-oxoethyl) 3-[4-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]propanoate;hydroxide is sourced from PubChem (CID 159764344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).