sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid

C90H114BCl3N17NaO9S3 — CID 165007503

About sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid

sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid (PubChem CID 165007503) has the molecular formula C90H114BCl3N17NaO9S3 and a molecular weight of 1814.37 g/mol. Its IUPAC name is sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid.

Molecular Properties

• Compound Name: sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid
• PubChem CID: 165007503
• Molecular Formula: C90H114BCl3N17NaO9S3
• Molecular Weight: 1814.37 g/mol
• Exact Mass: 1811.72
• IUPAC Name: sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid
• SMILES: CC(C)CN.CCN(CC)CC.C[O-].Cc1cc2c(NCC(C)C)nc(-c3ccccc3)nc2[nH]1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)C)nc(-c4ccccc4)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)C)nc(Cl)nc32)cc1.OB(O)c1ccccc1.[Na+]
• InChI: InChI=1S/C24H26N4O2S.C18H21ClN4O2S.C17H20N4.C14H11Cl2N3O2S.C6H7BO2.C6H15N.C4H11N.CH3O.Na/c1-16(2)15-25-23-21-14-18(4)28(31(29,30)20-12-10-17(3)11-13-20)24(21)27-22(26-23)19-8-6-5-7-9-19;1-11(2)10-20-16-15-9-13(4)23(17(15)22-18(19)21-16)26(24,25)14-7-5-12(3)6-8-14;1-11(2)10-18-16-14-9-12(3)19-17(14)21-15(20-16)13-7-5-4-6-8-13;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;1-4-7(5-2)6-3;1-4(2)3-5;1-2;/h5-14,16H,15H2,1-4H3,(H,25,26,27);5-9,11H,10H2,1-4H3,(H,20,21,22);4-9,11H,10H2,1-3H3,(H2,18,19,20,21);3-7H,1-2H3;1-5,8-9H;4-6H2,1-3H3;4H,3,5H2,1-2H3;1H3;/q;;;;;;;-1;+1
• InChIKey: JEOAPAQWCHVRBC-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 364.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.37
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid?

The IUPAC name of sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid (CID 165007503) is sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid.

What is the SMILES notation for sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid?

The canonical SMILES for sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid is CC(C)CN.CCN(CC)CC.C[O-].Cc1cc2c(NCC(C)C)nc(-c3ccccc3)nc2[nH]1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(Cl)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)C)nc(-c4ccccc4)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)C)nc(Cl)nc32)cc1.OB(O)c1ccccc1.[Na+].

What is the InChIKey of sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid?

The InChIKey is JEOAPAQWCHVRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S.C18H21ClN4O2S.C17H20N4.C14H11Cl2N3O2S.C6H7BO2.C6H15N.C4H11N.CH3O.Na/c1-16(2)15-25-23-21-14-18(4)28(31(29,30)20-12-10-17(3)11-13-20)24(21)27-22(26-23)19-8-6-5-7-9-19;1-11(2)10-20-16-15-9-13(4)23(17(15)22-18(19)21-16)26(24,25)14-7-5-12(3)6-8-14;1-11(2)10-18-16-14-9-12(3)19-17(14)21-15(20-16)13-7-5-4-6-8-13;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;1-4-7(5-2)6-3;1-4(2)3-5;1-2;/h5-14,16H,15H2,1-4H3,(H,25,26,27);5-9,11H,10H2,1-4H3,(H,20,21,22);4-9,11H,10H2,1-3H3,(H2,18,19,20,21);3-7H,1-2H3;1-5,8-9H;4-6H2,1-3H3;4H,3,5H2,1-2H3;1H3;/q;;;;;;;-1;+1.

What are the key properties of sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid?

sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid has a molecular weight of 1814.37 g/mol, XLogP of 13.92, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;N,N-diethylethanamine;methanolate;6-methyl-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-2-phenylpyrrolo[2,3-d]pyrimidin-4-amine;6-methyl-N-(2-methylpropyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methylpropan-1-amine;phenylboronic acid is sourced from PubChem (CID 165007503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).