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

C82H77N35O3 — CID 158316954

About 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158316954) has the molecular formula C82H77N35O3 and a molecular weight of 1600.76 g/mol. Its IUPAC name is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158316954
• Molecular Formula: C82H77N35O3
• Molecular Weight: 1600.76 g/mol
• Exact Mass: 1599.69
• IUPAC Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cc1c[nH]c2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1nc(-c2ccc(N)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(O)c(O)c2)c2c(N)ncnc21.Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21
• InChI: InChI=1S/C15H15N7.C15H14N6.C14H12N6.C14H13N5O.C12H12N6.C12H11N5O2/c1-3-10-9-5-4-8(6-11(9)20-19-10)13-12-14(16)17-7-18-15(12)22(2)21-13;1-8-6-17-11-5-9(3-4-10(8)11)13-12-14(16)18-7-19-15(12)21(2)20-13;1-20-14-11(13(15)17-7-18-14)12(19-20)9-2-3-10-8(6-9)4-5-16-10;1-19-14-11(13(15)16-7-17-14)12(18-19)9-2-3-10-8(6-9)4-5-20-10;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/h4-7H,3H2,1-2H3,(H,19,20)(H2,16,17,18);3-7,17H,1-2H3,(H2,16,18,19);2-7,16H,1H3,(H2,15,17,18);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);2-6H,13H2,1H3,(H2,14,15,16);2-5,18-19H,1H3,(H2,13,14,15)
• InChIKey: GOJIURPOACKIQN-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 553.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1600.76
LogP ≤ 5	10.31
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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158316954) is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)benzene-1,2-diol;3-(4-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cc1c[nH]c2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1nc(-c2ccc(N)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(O)c(O)c2)c2c(N)ncnc21.Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)CCO3)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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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 GOJIURPOACKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7.C15H14N6.C14H12N6.C14H13N5O.C12H12N6.C12H11N5O2/c1-3-10-9-5-4-8(6-11(9)20-19-10)13-12-14(16)17-7-18-15(12)22(2)21-13;1-8-6-17-11-5-9(3-4-10(8)11)13-12-14(16)18-7-19-15(12)21(2)20-13;1-20-14-11(13(15)17-7-18-14)12(19-20)9-2-3-10-8(6-9)4-5-16-10;1-19-14-11(13(15)16-7-17-14)12(18-19)9-2-3-10-8(6-9)4-5-20-10;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/h4-7H,3H2,1-2H3,(H,19,20)(H2,16,17,18);3-7,17H,1-2H3,(H2,16,18,19);2-7,16H,1H3,(H2,15,17,18);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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 1600.76 g/mol, XLogP of 10.31, 7 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-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1H-indol-5-yl)-1-methylpyrazolo[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 158316954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).