1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C₅₇H₄₇Cl₂N₂₉O₅S₄ — CID 159918715

About 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159918715) has the molecular formula C₅₇H₄₇Cl₂N₂₉O₅S₄ and a molecular weight of 1417.37 g/mol. Its IUPAC name is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159918715
• Molecular Formula: C₅₇H₄₇Cl₂N₂₉O₅S₄
• Molecular Weight: 1417.37 g/mol
• Exact Mass: 1415.26
• IUPAC Name: 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CSc1nccc(-n2ncc3c(N)ncnc32)n1.Cn1cnc(S(=O)(=O)Nc2ccc(-n3ncc4c(N)ncnc43)cc2)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cc(Cl)nc(Cl)c2)cc1.Nc1ncnc2c1cnn2-c1ccc(NS(=O)(=O)c2cccs2)cc1
• InChI: InChI=1S/C17H12Cl2N8O.C15H14N8O2S.C15H12N6O2S2.C10H9N7S/c18-13-5-10(6-14(19)26-13)25-17(28)24-9-1-3-11(4-2-9)27-16-12(7-23-27)15(20)21-8-22-16;1-22-7-13(19-9-22)26(24,25)21-10-2-4-11(5-3-10)23-15-12(6-20-23)14(16)17-8-18-15;16-14-12-8-19-21(15(12)18-9-17-14)11-5-3-10(4-6-11)20-25(22,23)13-2-1-7-24-13;1-18-10-12-3-2-7(16-10)17-9-6(4-15-17)8(11)13-5-14-9/h1-8H,(H2,20,21,22)(H2,24,25,26,28);2-9,21H,1H3,(H2,16,17,18);1-9,20H,(H2,16,17,18);2-5H,1H3,(H2,11,13,14)
• InChIKey: NYCXPDVTYRKQFH-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 468.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.37
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159918715) is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nccc(-n2ncc3c(N)ncnc32)n1.Cn1cnc(S(=O)(=O)Nc2ccc(-n3ncc4c(N)ncnc43)cc2)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cc(Cl)nc(Cl)c2)cc1.Nc1ncnc2c1cnn2-c1ccc(NS(=O)(=O)c2cccs2)cc1.

What is the InChIKey of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NYCXPDVTYRKQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N8O.C15H14N8O2S.C15H12N6O2S2.C10H9N7S/c18-13-5-10(6-14(19)26-13)25-17(28)24-9-1-3-11(4-2-9)27-16-12(7-23-27)15(20)21-8-22-16;1-22-7-13(19-9-22)26(24,25)21-10-2-4-11(5-3-10)23-15-12(6-20-23)14(16)17-8-18-15;16-14-12-8-19-21(15(12)18-9-17-14)11-5-3-10(4-6-11)20-25(22,23)13-2-1-7-24-13;1-18-10-12-3-2-7(16-10)17-9-6(4-15-17)8(11)13-5-14-9/h1-8H,(H2,20,21,22)(H2,24,25,26,28);2-9,21H,1H3,(H2,16,17,18);1-9,20H,(H2,16,17,18);2-5H,1H3,(H2,11,13,14).

What are the key properties of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1417.37 g/mol, XLogP of 7.85, 13 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-4-sulfonamide;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-sulfonamide;1-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159918715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159918715 — identifiers, structure, computed properties (public domain)

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