sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane

C99H125BCl5I3N23NaO15S3 — CID 161182993

About sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane

sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane (PubChem CID 161182993) has the molecular formula C99H125BCl5I3N23NaO15S3 and a molecular weight of 2565.21 g/mol. Its IUPAC name is sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane.

Molecular Properties

• Compound Name: sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane
• PubChem CID: 161182993
• Molecular Formula: C99H125BCl5I3N23NaO15S3
• Molecular Weight: 2565.21 g/mol
• Exact Mass: 2561.45
• IUPAC Name: sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane
• SMILES: C.C.C.C.C.C1CCOC1.C1CCOC1.C1CCOC1.C1COCCN1.CC(C)(C)[O-].Clc1ncnc2[nH]c(I)cc12.Clc1ncnc2[nH]ccc12.Ic1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[Na+]
• InChI: InChI=1S/C16H17N5O.C12H7ClIN3O2S.C12H8ClN3O2S.C10H11IN4O.C6H8BNO2.C6H3ClIN3.C6H4ClN3.C6H5ClO2S.C4H9NO.3C4H8O.C4H9O.5CH4.Na/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-4(8)11-6(3)10-2-9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-3-6-4-2-5-1;3*1-2-4-5-3-1;1-4(2,3)5;;;;;;/h1-4,9-10H,5-8,17H2,(H,18,19,20);1-7H;1-8H;5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2;1-2H,(H,9,10,11);1-3H,(H,8,9,10);1-5H;5H,1-4H2;3*1-4H2;1-3H3;5*1H4;/q;;;;;;;;;;;;-1;;;;;;+1
• InChIKey: USSIESNLWYWHGE-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 519.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 9
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2565.21
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane?

The IUPAC name of sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane (CID 161182993) is sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane.

What is the SMILES notation for sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane?

The canonical SMILES for sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane is C.C.C.C.C.C1CCOC1.C1CCOC1.C1CCOC1.C1COCCN1.CC(C)(C)[O-].Clc1ncnc2[nH]c(I)cc12.Clc1ncnc2[nH]ccc12.Ic1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[Na+].

What is the InChIKey of sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane?

The InChIKey is USSIESNLWYWHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C12H7ClIN3O2S.C12H8ClN3O2S.C10H11IN4O.C6H8BNO2.C6H3ClIN3.C6H4ClN3.C6H5ClO2S.C4H9NO.3C4H8O.C4H9O.5CH4.Na/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-4(8)11-6(3)10-2-9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-3-6-4-2-5-1;3*1-2-4-5-3-1;1-4(2,3)5;;;;;;/h1-4,9-10H,5-8,17H2,(H,18,19,20);1-7H;1-8H;5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2;1-2H,(H,9,10,11);1-3H,(H,8,9,10);1-5H;5H,1-4H2;3*1-4H2;1-3H3;5*1H4;/q;;;;;;;;;;;;-1;;;;;;+1.

What are the key properties of sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane?

sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane has a molecular weight of 2565.21 g/mol, XLogP of 15.41, 9 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4-aminophenyl)boronic acid;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;methane;2-methylpropan-2-olate;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline;oxolane is sourced from PubChem (CID 161182993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).