dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid

C130H141Cl3Cs2N27NaO35S5 — CID 163411007

About dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid

dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid (PubChem CID 163411007) has the molecular formula C130H141Cl3Cs2N27NaO35S5 and a molecular weight of 3197.21 g/mol. Its IUPAC name is dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid.

Molecular Properties

• Compound Name: dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid
• PubChem CID: 163411007
• Molecular Formula: C130H141Cl3Cs2N27NaO35S5
• Molecular Weight: 3197.21 g/mol
• Exact Mass: 3193.58
• IUPAC Name: dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid
• SMILES: C.C.CCO.CCOC(=O)C(CC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.CCOC(=O)C(CC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(C)=O.CCOC(=O)Cc1ncnc2[nH]ccc12.CCOC(=O)Cc1ncnc2[nH]ccc12.CCOC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Clc1ncnc2[nH]ccc12.O=C(O)Cc1ncnc2[nH]ccc12.O=C([O-])Cc1ncnc2[nH]ccc12.O=C=O.O=C=O.O=CO[O-].[Cs+].[Cs+].[H-].[Na+]
• InChI: InChI=1S/2C19H21N3O4S.C17H17N3O4S.C13H10ClN3O2S.2C10H11N3O2.2C8H7N3O2.C7H7ClO2S.C6H4ClN3.C6H10O3.C2H6O.CH2O3.2CO2.2CH4.2Cs.Na.H/c2*1-4-15(19(23)26-5-2)17-16-10-11-22(18(16)21-12-20-17)27(24,25)14-8-6-13(3)7-9-14;1-3-24-16(21)10-15-14-8-9-20(17(14)19-11-18-15)25(22,23)13-6-4-12(2)5-7-13;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;2*1-2-15-9(14)5-8-7-3-4-11-10(7)13-6-12-8;2*12-7(13)3-6-5-1-2-9-8(5)11-4-10-6;1-6-2-4-7(5-3-6)11(8,9)10;7-5-4-1-2-8-6(4)10-3-9-5;1-3-9-6(8)4-5(2)7;1-2-3;2-1-4-3;2*2-1-3;;;;;;/h2*6-12,15H,4-5H2,1-3H3;4-9,11H,3,10H2,1-2H3;2-8H,1H3;2*3-4,6H,2,5H2,1H3,(H,11,12,13);2*1-2,4H,3H2,(H,12,13)(H,9,10,11);2-5H,1H3;1-3H,(H,8,9,10);3-4H2,1-2H3;3H,2H2,1H3;1,3H;;;2*1H4;;;;/q;;;;;;;;;;;;;;;;;3*+1;-1/p-2
• InChIKey: JXXQHVLDQQVPIR-UHFFFAOYSA-L
• XLogP: 6.47
• TPSA: 891.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 56
• Rotatable Bonds: 34
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3197.21
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid?

The IUPAC name of dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid (CID 163411007) is dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid.

What is the SMILES notation for dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid?

The canonical SMILES for dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid is C.C.CCO.CCOC(=O)C(CC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.CCOC(=O)C(CC)c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(C)=O.CCOC(=O)Cc1ncnc2[nH]ccc12.CCOC(=O)Cc1ncnc2[nH]ccc12.CCOC(=O)Cc1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Clc1ncnc2[nH]ccc12.O=C(O)Cc1ncnc2[nH]ccc12.O=C([O-])Cc1ncnc2[nH]ccc12.O=C=O.O=C=O.O=CO[O-].[Cs+].[Cs+].[H-].[Na+].

What is the InChIKey of dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid?

The InChIKey is JXXQHVLDQQVPIR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H21N3O4S.C17H17N3O4S.C13H10ClN3O2S.2C10H11N3O2.2C8H7N3O2.C7H7ClO2S.C6H4ClN3.C6H10O3.C2H6O.CH2O3.2CO2.2CH4.2Cs.Na.H/c2*1-4-15(19(23)26-5-2)17-16-10-11-22(18(16)21-12-20-17)27(24,25)14-8-6-13(3)7-9-14;1-3-24-16(21)10-15-14-8-9-20(17(14)19-11-18-15)25(22,23)13-6-4-12(2)5-7-13;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;2*1-2-15-9(14)5-8-7-3-4-11-10(7)13-6-12-8;2*12-7(13)3-6-5-1-2-9-8(5)11-4-10-6;1-6-2-4-7(5-3-6)11(8,9)10;7-5-4-1-2-8-6(4)10-3-9-5;1-3-9-6(8)4-5(2)7;1-2-3;2-1-4-3;2*2-1-3;;;;;;/h2*6-12,15H,4-5H2,1-3H3;4-9,11H,3,10H2,1-2H3;2-8H,1H3;2*3-4,6H,2,5H2,1H3,(H,11,12,13);2*1-2,4H,3H2,(H,12,13)(H,9,10,11);2-5H,1H3;1-3H,(H,8,9,10);3-4H2,1-2H3;3H,2H2,1H3;1,3H;;;2*1H4;;;;/q;;;;;;;;;;;;;;;;;3*+1;-1/p-2.

What are the key properties of dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid?

dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid has a molecular weight of 3197.21 g/mol, XLogP of 6.47, 34 rotatable bonds, 7 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;sodium;bis(carbon dioxide);4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethanol;ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]acetate;bis(ethyl 2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]butanoate);ethyl 3-oxobutanoate;bis(ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate);hydride;methane;4-methylbenzenesulfonyl chloride;oxido formate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetate;2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 163411007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).