lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide

C69H69Cl5LiN18NaO12S3 — CID 160950882

About lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide

lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide (PubChem CID 160950882) has the molecular formula C69H69Cl5LiN18NaO12S3 and a molecular weight of 1645.82 g/mol. Its IUPAC name is lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide.

Molecular Properties

• Compound Name: lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide
• PubChem CID: 160950882
• Molecular Formula: C69H69Cl5LiN18NaO12S3
• Molecular Weight: 1645.82 g/mol
• Exact Mass: 1642.30
• IUPAC Name: lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide
• SMILES: C.C1CCOC1.CCCCOC(=O)c1ncnc2[nH]c(C)cc12.Cc1cc2c(C(=O)O)ncnc2[nH]1.Cc1cc2c(Cl)ncnc2[nH]1.Cc1cc2c(Cl)ncnc2n1S(=O)(=O)c1ccccc1.Clc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[H-].[Li+].[Na+].[OH-]
• InChI: InChI=1S/C13H10ClN3O2S.C12H8ClN3O2S.C12H15N3O2.C8H7N3O2.C7H6ClN3.C6H4ClN3.C6H5ClO2S.C4H8O.CH4.Li.Na.H2O.H/c1-9-7-11-12(14)15-8-16-13(11)17(9)20(18,19)10-5-3-2-4-6-10;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;1-3-4-5-17-12(16)10-9-6-8(2)15-11(9)14-7-13-10;1-4-2-5-6(8(12)13)9-3-10-7(5)11-4;1-4-2-5-6(8)9-3-10-7(5)11-4;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;/h2-8H,1H3;1-8H;6-7H,3-5H2,1-2H3,(H,13,14,15);2-3H,1H3,(H,12,13)(H,9,10,11);2-3H,1H3,(H,9,10,11);1-3H,(H,8,9,10);1-5H;1-4H2;1H4;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
• InChIKey: SUPNYZWEKDQWSC-UHFFFAOYSA-M
• XLogP: 8.66
• TPSA: 432.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.82
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide?

The IUPAC name of lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide (CID 160950882) is lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide.

What is the SMILES notation for lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide?

The canonical SMILES for lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide is C.C1CCOC1.CCCCOC(=O)c1ncnc2[nH]c(C)cc12.Cc1cc2c(C(=O)O)ncnc2[nH]1.Cc1cc2c(Cl)ncnc2[nH]1.Cc1cc2c(Cl)ncnc2n1S(=O)(=O)c1ccccc1.Clc1ncnc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.[H-].[Li+].[Na+].[OH-].

What is the InChIKey of lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide?

The InChIKey is SUPNYZWEKDQWSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10ClN3O2S.C12H8ClN3O2S.C12H15N3O2.C8H7N3O2.C7H6ClN3.C6H4ClN3.C6H5ClO2S.C4H8O.CH4.Li.Na.H2O.H/c1-9-7-11-12(14)15-8-16-13(11)17(9)20(18,19)10-5-3-2-4-6-10;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;1-3-4-5-17-12(16)10-9-6-8(2)15-11(9)14-7-13-10;1-4-2-5-6(8(12)13)9-3-10-7(5)11-4;1-4-2-5-6(8)9-3-10-7(5)11-4;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;/h2-8H,1H3;1-8H;6-7H,3-5H2,1-2H3,(H,13,14,15);2-3H,1H3,(H,12,13)(H,9,10,11);2-3H,1H3,(H,9,10,11);1-3H,(H,8,9,10);1-5H;1-4H2;1H4;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide?

lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide has a molecular weight of 1645.82 g/mol, XLogP of 8.66, 10 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;benzenesulfonyl chloride;7-(benzenesulfonyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;butyl 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydride;methane;6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid;oxolane;hydroxide is sourced from PubChem (CID 160950882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).