4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C79H75ClN34O3 — CID 160686029

About 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160686029) has the molecular formula C79H75ClN34O3 and a molecular weight of 1584.16 g/mol. Its IUPAC name is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160686029
• Molecular Formula: C79H75ClN34O3
• Molecular Weight: 1584.16 g/mol
• Exact Mass: 1582.64
• IUPAC Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1[nH]nc2ccc(-c3nn(C)c4ncnc(N)c34)cc12.Cc1c[nH]c2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C.Cn1nc(-c2cc(O)ccc2Cl)c2c(N)ncnc21.Cn1nc(-c2ccc(N)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(O)c(O)c2)c2c(N)ncnc21
• InChI: InChI=1S/C15H14N6.C14H13N7.C14H15N5.C12H10ClN5O.C12H12N6.C12H11N5O2/c1-8-6-17-11-5-9(3-4-10(8)11)13-12-14(16)18-7-19-15(12)21(2)20-13;1-7-9-5-8(3-4-10(9)19-18-7)12-11-13(15)16-6-17-14(11)21(2)20-12;1-8-4-5-10(6-9(8)2)12-11-13(15)16-7-17-14(11)19(3)18-12;1-18-12-9(11(14)15-5-16-12)10(17-18)7-4-6(19)2-3-8(7)13;1-18-12-9(11(14)15-6-16-12)10(17-18)7-2-4-8(13)5-3-7;1-17-12-9(11(13)14-5-15-12)10(16-17)6-2-3-7(18)8(19)4-6/h3-7,17H,1-2H3,(H2,16,18,19);3-6H,1-2H3,(H,18,19)(H2,15,16,17);4-7H,1-3H3,(H2,15,16,17);2-5,19H,1H3,(H2,14,15,16);2-6H,13H2,1H3,(H2,14,15,16);2-5,18-19H,1H3,(H2,13,14,15)
• InChIKey: ROTSOEOWRYDECF-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 548.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1584.16
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160686029) is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1[nH]nc2ccc(-c3nn(C)c4ncnc(N)c34)cc12.Cc1c[nH]c2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C.Cn1nc(-c2cc(O)ccc2Cl)c2c(N)ncnc21.Cn1nc(-c2ccc(N)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(O)c(O)c2)c2c(N)ncnc21.

What is the InChIKey of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ROTSOEOWRYDECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6.C14H13N7.C14H15N5.C12H10ClN5O.C12H12N6.C12H11N5O2/c1-8-6-17-11-5-9(3-4-10(8)11)13-12-14(16)18-7-19-15(12)21(2)20-13;1-7-9-5-8(3-4-10(9)19-18-7)12-11-13(15)16-6-17-14(11)21(2)20-12;1-8-4-5-10(6-9(8)2)12-11-13(15)16-7-17-14(11)19(3)18-12;1-18-12-9(11(14)15-5-16-12)10(17-18)7-4-6(19)2-3-8(7)13;1-18-12-9(11(14)15-6-16-12)10(17-18)7-2-4-8(13)5-3-7;1-17-12-9(11(13)14-5-15-12)10(16-17)6-2-3-7(18)8(19)4-6/h3-7,17H,1-2H3,(H2,16,18,19);3-6H,1-2H3,(H,18,19)(H2,15,16,17);4-7H,1-3H3,(H2,15,16,17);2-5,19H,1H3,(H2,14,15,16);2-6H,13H2,1H3,(H2,14,15,16);2-5,18-19H,1H3,(H2,13,14,15).

What are the key properties of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1584.16 g/mol, XLogP of 10.62, 6 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chlorophenol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-2H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160686029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).