2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid

C90H110B2Br3F3IN25O14 — CID 158924174

About 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid

2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid (PubChem CID 158924174) has the molecular formula C90H110B2Br3F3IN25O14 and a molecular weight of 2211.26 g/mol. Its IUPAC name is 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid
• PubChem CID: 158924174
• Molecular Formula: C90H110B2Br3F3IN25O14
• Molecular Weight: 2211.26 g/mol
• Exact Mass: 2207.54
• IUPAC Name: 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid
• SMILES: BrB(Br)Br.CCCCCn1nc(-c2cc3cccc(O)c3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CCCCCn1nc(-c2cc3cccc(OC)c3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CCCCCn1nc(I)c2c(N)ncnc21.COc1cccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c12.NCCCCn1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N6O3.C23H28N6O3.C17H19N7O.C14H18BNO5.C10H14IN5.C2HF3O2.BBr3/c1-6-7-8-12-29-22-18(21(25)26-14-27-22)19(28-29)16-13-15-10-9-11-17(32-5)20(15)30(16)23(31)33-24(2,3)4;1-5-6-7-11-28-21-17(20(24)25-13-26-21)18(27-28)15-12-14-9-8-10-16(30)19(14)29(15)22(31)32-23(2,3)4;18-6-1-2-7-24-17-13(16(19)20-9-21-17)15(23-24)11-8-10-4-3-5-12(25)14(10)22-11;1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16;1-2-3-4-5-16-10-7(8(11)15-16)9(12)13-6-14-10;3-2(4,5)1(6)7;2-1(3)4/h9-11,13-14H,6-8,12H2,1-5H3,(H2,25,26,27);8-10,12-13,30H,5-7,11H2,1-4H3,(H2,24,25,26);3-5,8-9,22,25H,1-2,6-7,18H2,(H2,19,20,21);5-8,18-19H,1-4H3;6H,2-5H2,1H3,(H2,12,13,14);(H,6,7)
• InChIKey: CXMQRUVWFYSFSQ-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 550.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2211.26
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid (CID 158924174) is 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid is BrB(Br)Br.CCCCCn1nc(-c2cc3cccc(O)c3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CCCCCn1nc(-c2cc3cccc(OC)c3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CCCCCn1nc(I)c2c(N)ncnc21.COc1cccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c12.NCCCCn1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid?

The InChIKey is CXMQRUVWFYSFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3.C23H28N6O3.C17H19N7O.C14H18BNO5.C10H14IN5.C2HF3O2.BBr3/c1-6-7-8-12-29-22-18(21(25)26-14-27-22)19(28-29)16-13-15-10-9-11-17(32-5)20(15)30(16)23(31)33-24(2,3)4;1-5-6-7-11-28-21-17(20(24)25-13-26-21)18(27-28)15-12-14-9-8-10-16(30)19(14)29(15)22(31)32-23(2,3)4;18-6-1-2-7-24-17-13(16(19)20-9-21-17)15(23-24)11-8-10-4-3-5-12(25)14(10)22-11;1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16;1-2-3-4-5-16-10-7(8(11)15-16)9(12)13-6-14-10;3-2(4,5)1(6)7;2-1(3)4/h9-11,13-14H,6-8,12H2,1-5H3,(H2,25,26,27);8-10,12-13,30H,5-7,11H2,1-4H3,(H2,24,25,26);3-5,8-9,22,25H,1-2,6-7,18H2,(H2,19,20,21);5-8,18-19H,1-4H3;6H,2-5H2,1H3,(H2,12,13,14);(H,6,7);.

What are the key properties of 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid?

2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid has a molecular weight of 2211.26 g/mol, XLogP of 17.83, 22 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-7-ol;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-hydroxyindole-1-carboxylate;tert-butyl 2-(4-amino-1-pentylpyrazolo[3,4-d]pyrimidin-3-yl)-7-methoxyindole-1-carboxylate;3-iodo-1-pentylpyrazolo[3,4-d]pyrimidin-4-amine;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;tribromoborane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158924174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).