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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid

C76H98BF3IN21O15 — CID 160596860

IUPAC1-(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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid
SMILESCC(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
InChIInChI=1S/C28H37N7O5.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2/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/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)
InChIKeyKKARULYBFZJTPI-UHFFFAOYSA-N
MW1740.46 g/mol
LogP11.50
Rot. Bonds20

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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid (PubChem CID 160596860) has the molecular formula C76H98BF3IN21O15 and a molecular weight of 1740.46 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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid
PubChem CID160596860
Molecular FormulaC76H98BF3IN21O15
Molecular Weight1740.46 g/mol
Exact Mass1739.66
IUPAC Name1-(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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid
SMILESCC(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
InChIInChI=1S/C28H37N7O5.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2/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/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)
InChIKeyKKARULYBFZJTPI-UHFFFAOYSA-N
XLogP11.50
TPSA495.24 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001740.46
LogP ≤ 511.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

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'}

Analyze 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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
CID 140686885
1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 146223932
4-[4-amino-5-(7-propan-2-yloxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;N-[[4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]methyl]acetamide
CID 157400228
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
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
CID 160100648
CID 160100648
4-[4-amino-5-(7-ethyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(1H-indol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 160868958
4-[4-amino-5-(7-methyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-(3-fluorophenyl)cyclohexane-1-carboxamide;methane;methyl 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate;methyl 4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 160894325
tert-butyl N-[5-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
CID 161124253
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-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
CID 161634220
CID 161860819
CID 161860819

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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid (CID 160596860) 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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid is 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.
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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KKARULYBFZJTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2/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/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).
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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1740.46 g/mol, XLogP of 11.50, 20 rotatable bonds, 10 hydrogen bond donors, and 32 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;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160596860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).