1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C79H103BF6IN21O16 — CID 159873574

About 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 159873574) has the molecular formula C79H103BF6IN21O16 and a molecular weight of 1854.53 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• PubChem CID: 159873574
• Molecular Formula: C79H103BF6IN21O16
• Molecular Weight: 1854.53 g/mol
• Exact Mass: 1853.69
• IUPAC Name: 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• SMILES: C.CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21.COc1cccc2cc(-c3nn(CCCCN)c4ncnc(N)c34)[nH]c12.COc1cccc2cc(-c3nn(CCCCNC(=O)OC(C)(C)C)c4ncnc(N)c34)n(C(=O)OC(C)(C)C)c12.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/C28H37N7O5.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2.C2HF3O.CH4/c1-27(2,3)39-25(36)30-13-8-9-14-34-24-20(23(29)31-16-32-24)21(33-34)18-15-17-11-10-12-19(38-7)22(17)35(18)26(37)40-28(4,5)6;1-26-13-6-4-5-11-9-12(23-15(11)13)16-14-17(20)21-10-22-18(14)25(24-16)8-3-2-7-19;1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16;1-14(2,3)23-13(22)17-6-4-5-7-21-12-9(10(15)20-21)11(16)18-8-19-12;3-2(4,5)1(6)7;3-2(4,5)1-6;/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,30,36)(H2,29,31,32);4-6,9-10,23H,2-3,7-8,19H2,1H3,(H2,20,21,22);5-8,18-19H,1-4H3;8H,4-7H2,1-3H3,(H,17,22)(H2,16,18,19);(H,6,7);1H;1H4
• InChIKey: NYPXGZPTSADIGF-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 512.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.53
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

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 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 159873574) is 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21.COc1cccc2cc(-c3nn(CCCCN)c4ncnc(N)c34)[nH]c12.COc1cccc2cc(-c3nn(CCCCNC(=O)OC(C)(C)C)c4ncnc(N)c34)n(C(=O)OC(C)(C)C)c12.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 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The InChIKey is NYPXGZPTSADIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2.C2HF3O.CH4/c1-27(2,3)39-25(36)30-13-8-9-14-34-24-20(23(29)31-16-32-24)21(33-34)18-15-17-11-10-12-19(38-7)22(17)35(18)26(37)40-28(4,5)6;1-26-13-6-4-5-11-9-12(23-15(11)13)16-14-17(20)21-10-22-18(14)25(24-16)8-3-2-7-19;1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16;1-14(2,3)23-13(22)17-6-4-5-7-21-12-9(10(15)20-21)11(16)18-8-19-12;3-2(4,5)1(6)7;3-2(4,5)1-6;/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,30,36)(H2,29,31,32);4-6,9-10,23H,2-3,7-8,19H2,1H3,(H2,20,21,22);5-8,18-19H,1-4H3;8H,4-7H2,1-3H3,(H,17,22)(H2,16,18,19);(H,6,7);1H;1H4.

What are the key properties of 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 1854.53 g/mol, XLogP of 12.88, 20 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-methoxyindole-1-carboxylate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159873574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).