sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid

C88H75BCl3F4N20NaO9S3 — CID 165025938

About sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid

sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid (PubChem CID 165025938) has the molecular formula C88H75BCl3F4N20NaO9S3 and a molecular weight of 1869.05 g/mol. Its IUPAC name is sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid.

Molecular Properties

• Compound Name: sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid
• PubChem CID: 165025938
• Molecular Formula: C88H75BCl3F4N20NaO9S3
• Molecular Weight: 1869.05 g/mol
• Exact Mass: 1866.42
• IUPAC Name: sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid
• SMILES: C[O-].Cc1cc2c(Nc3ccnc(F)c3)nc(-c3ccccc3)nc2[nH]1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4ccnc(F)c4)nc(-c4ccccc4)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4ccnc(F)c4)nc(Cl)nc32)cc1.Nc1ccnc(F)c1.OB(O)c1ccccc1.[Na+]
• InChI: InChI=1S/C25H20FN5O2S.C19H15ClFN5O2S.C18H14FN5.C14H11Cl2N3O2S.C6H7BO2.C5H5FN2.CH3O.Na/c1-16-8-10-20(11-9-16)34(32,33)31-17(2)14-21-24(28-19-12-13-27-22(26)15-19)29-23(30-25(21)31)18-6-4-3-5-7-18;1-11-3-5-14(6-4-11)29(27,28)26-12(2)9-15-17(24-19(20)25-18(15)26)23-13-7-8-22-16(21)10-13;1-11-9-14-17(21-11)23-16(12-5-3-2-4-6-12)24-18(14)22-13-7-8-20-15(19)10-13;1-8-3-5-10(6-4-8)22(20,21)19-9(2)7-11-12(15)17-14(16)18-13(11)19;8-7(9)6-4-2-1-3-5-6;6-5-3-4(7)1-2-8-5;1-2;/h3-15H,1-2H3,(H,27,28,29,30);3-10H,1-2H3,(H,22,23,24,25);2-10H,1H3,(H2,20,21,22,23,24);3-7H,1-2H3;1-5,8-9H;1-3H,(H2,7,8);1H3;/q;;;;;;-1;+1
• InChIKey: LWPYMOFQXTVQMG-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 413.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.05
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid?

The IUPAC name of sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid (CID 165025938) is sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid.

What is the SMILES notation for sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid?

The canonical SMILES for sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid is C[O-].Cc1cc2c(Nc3ccnc(F)c3)nc(-c3ccccc3)nc2[nH]1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4ccnc(F)c4)nc(-c4ccccc4)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4ccnc(F)c4)nc(Cl)nc32)cc1.Nc1ccnc(F)c1.OB(O)c1ccccc1.[Na+].

What is the InChIKey of sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid?

The InChIKey is LWPYMOFQXTVQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S.C19H15ClFN5O2S.C18H14FN5.C14H11Cl2N3O2S.C6H7BO2.C5H5FN2.CH3O.Na/c1-16-8-10-20(11-9-16)34(32,33)31-17(2)14-21-24(28-19-12-13-27-22(26)15-19)29-23(30-25(21)31)18-6-4-3-5-7-18;1-11-3-5-14(6-4-11)29(27,28)26-12(2)9-15-17(24-19(20)25-18(15)26)23-13-7-8-22-16(21)10-13;1-11-9-14-17(21-11)23-16(12-5-3-2-4-6-12)24-18(14)22-13-7-8-20-15(19)10-13;1-8-3-5-10(6-4-8)22(20,21)19-9(2)7-11-12(15)17-14(16)18-13(11)19;8-7(9)6-4-2-1-3-5-6;6-5-3-4(7)1-2-8-5;1-2;/h3-15H,1-2H3,(H,27,28,29,30);3-10H,1-2H3,(H,22,23,24,25);2-10H,1H3,(H2,20,21,22,23,24);3-7H,1-2H3;1-5,8-9H;1-3H,(H2,7,8);1H3;/q;;;;;;-1;+1.

What are the key properties of sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid?

sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid has a molecular weight of 1869.05 g/mol, XLogP of 13.40, 15 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2-fluoropyridin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;N-(2-fluoro-4-pyridinyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanolate;phenylboronic acid is sourced from PubChem (CID 165025938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).