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

C99H80BCl5F12N23NaO9S3 — CID 165016435

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

sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine (PubChem CID 165016435) has the molecular formula C99H80BCl5F12N23NaO9S3 and a molecular weight of 2271.12 g/mol. Its IUPAC name is sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

• Compound Name: sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine
• PubChem CID: 165016435
• Molecular Formula: C99H80BCl5F12N23NaO9S3
• Molecular Weight: 2271.12 g/mol
• Exact Mass: 2267.39
• IUPAC Name: sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine
• SMILES: C[O-].Cc1cc2c(Cl)nc(Cl)nc2[nH]1.Cc1cc2c(Nc3ccnc(C(F)(F)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(C(F)(F)F)c4)nc(-c4ccccc4)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Nc4ccnc(C(F)(F)F)c4)nc(Cl)nc32)cc1.Nc1ccnc(C(F)(F)F)c1.OB(O)c1ccccc1.[Na+]
• InChI: InChI=1S/C26H20F3N5O2S.C20H15ClF3N5O2S.C19H14F3N5.C14H11Cl2N3O2S.C7H5Cl2N3.C6H7BO2.C6H5F3N2.CH3O.Na/c1-16-8-10-20(11-9-16)37(35,36)34-17(2)14-21-24(31-19-12-13-30-22(15-19)26(27,28)29)32-23(33-25(21)34)18-6-4-3-5-7-18;1-11-3-5-14(6-4-11)32(30,31)29-12(2)9-15-17(27-19(21)28-18(15)29)26-13-7-8-25-16(10-13)20(22,23)24;1-11-9-14-17(24-11)26-16(12-5-3-2-4-6-12)27-18(14)25-13-7-8-23-15(10-13)19(20,21)22;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;1-3-2-4-5(8)11-7(9)12-6(4)10-3;8-7(9)6-4-2-1-3-5-6;7-6(8,9)5-3-4(10)1-2-11-5;1-2;/h3-15H,1-2H3,(H,30,31,32,33);3-10H,1-2H3,(H,25,26,27,28);2-10H,1H3,(H2,23,24,25,26,27);3-7H,1-2H3;2H,1H3,(H,10,11,12);1-5,8-9H;1-3H,(H2,10,11);1H3;/q;;;;;;;-1;+1
• InChIKey: KMLPMUWWELRVTO-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 454.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.12
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine (CID 165016435) is sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine.

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

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

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

The InChIKey is KMLPMUWWELRVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2S.C20H15ClF3N5O2S.C19H14F3N5.C14H11Cl2N3O2S.C7H5Cl2N3.C6H7BO2.C6H5F3N2.CH3O.Na/c1-16-8-10-20(11-9-16)37(35,36)34-17(2)14-21-24(31-19-12-13-30-22(15-19)26(27,28)29)32-23(33-25(21)34)18-6-4-3-5-7-18;1-11-3-5-14(6-4-11)32(30,31)29-12(2)9-15-17(27-19(21)28-18(15)29)26-13-7-8-25-16(10-13)20(22,23)24;1-11-9-14-17(24-11)26-16(12-5-3-2-4-6-12)27-18(14)25-13-7-8-23-15(10-13)19(20,21)22;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;1-3-2-4-5(8)11-7(9)12-6(4)10-3;8-7(9)6-4-2-1-3-5-6;7-6(8,9)5-3-4(10)1-2-11-5;1-2;/h3-15H,1-2H3,(H,30,31,32,33);3-10H,1-2H3,(H,25,26,27,28);2-10H,1H3,(H2,23,24,25,26,27);3-7H,1-2H3;2H,1H3,(H,10,11,12);1-5,8-9H;1-3H,(H2,10,11);1H3;/q;;;;;;;-1;+1.

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

sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 2271.12 g/mol, XLogP of 19.49, 15 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;2,4-dichloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-2-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;phenylboronic acid;2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 165016435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).