tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C97H119B2Br3F6IN25O17 — CID 167643997

About tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 167643997) has the molecular formula C97H119B2Br3F6IN25O17 and a molecular weight of 2409.40 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• PubChem CID: 167643997
• Molecular Formula: C97H119B2Br3F6IN25O17
• Molecular Weight: 2409.40 g/mol
• Exact Mass: 2405.59
• IUPAC Name: tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• SMILES: BrB(Br)Br.CC(C)(C)OC(=O)n1c(-c2nn(CCCCN)c3ncnc(N)c23)cc2cccc(O)c21.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.O=C(O)C(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C24H30N6O3.C23H28N6O3.C22H27N7O3.C14H18BNO5.C10H14IN5.C2HF3O2.C2HF3O.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;1-22(2,3)32-21(31)29-14(11-13-7-6-8-15(30)18(13)29)17-16-19(24)25-12-26-20(16)28(27-17)10-5-4-9-23;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;3-2(4,5)1-6;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);6-8,11-12,30H,4-5,9-10,23H2,1-3H3,(H2,24,25,26);5-8,18-19H,1-4H3;6H,2-5H2,1H3,(H2,12,13,14);(H,6,7);1H
• InChIKey: LJWMZDVVNIDOMM-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 583.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2409.40
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 167643997) is tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is BrB(Br)Br.CC(C)(C)OC(=O)n1c(-c2nn(CCCCN)c3ncnc(N)c23)cc2cccc(O)c21.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.O=C(O)C(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The InChIKey is LJWMZDVVNIDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3.C23H28N6O3.C22H27N7O3.C14H18BNO5.C10H14IN5.C2HF3O2.C2HF3O.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;1-22(2,3)32-21(31)29-14(11-13-7-6-8-15(30)18(13)29)17-16-19(24)25-12-26-20(16)28(27-17)10-5-4-9-23;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;3-2(4,5)1-6;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);6-8,11-12,30H,4-5,9-10,23H2,1-3H3,(H2,24,25,26);5-8,18-19H,1-4H3;6H,2-5H2,1H3,(H2,12,13,14);(H,6,7);1H;.

What are the key properties of tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 2409.40 g/mol, XLogP of 19.83, 22 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylate;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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167643997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).