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

C74H95BF6IN21O14 — CID 167575206

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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
SMILESC.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)[nH]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
InChIInChI=1S/C23H29N7O3.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2.C2HF3O.CH4/c1-23(2,3)33-22(31)25-10-5-6-11-30-21-17(20(24)26-13-27-21)19(29-30)15-12-14-8-7-9-16(32-4)18(14)28-15;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;/h7-9,12-13,28H,5-6,10-11H2,1-4H3,(H,25,31)(H2,24,26,27);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
InChIKeyKNGOWRNKQLCLCK-UHFFFAOYSA-N
MW1754.41 g/mol
LogP11.62
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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 167575206) has the molecular formula C74H95BF6IN21O14 and a molecular weight of 1754.41 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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
PubChem CID167575206
Molecular FormulaC74H95BF6IN21O14
Molecular Weight1754.41 g/mol
Exact Mass1753.64
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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
SMILESC.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)[nH]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
InChIInChI=1S/C23H29N7O3.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2.C2HF3O.CH4/c1-23(2,3)33-22(31)25-10-5-6-11-30-21-17(20(24)26-13-27-21)19(29-30)15-12-14-8-7-9-16(32-4)18(14)28-15;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;/h7-9,12-13,28H,5-6,10-11H2,1-4H3,(H,25,31)(H2,24,26,27);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
InChIKeyKNGOWRNKQLCLCK-UHFFFAOYSA-N
XLogP11.62
TPSA496.87 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001754.41
LogP ≤ 511.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

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'}

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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
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
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
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
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
4-(2-aminoethoxy)-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate
CID 157140819
tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
CID 157436140

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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;methane;[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 167575206) 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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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)[nH]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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 KNGOWRNKQLCLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3.C18H21N7O.C14H18BNO5.C14H21IN6O2.C2HF3O2.C2HF3O.CH4/c1-23(2,3)33-22(31)25-10-5-6-11-30-21-17(20(24)26-13-27-21)19(29-30)15-12-14-8-7-9-16(32-4)18(14)28-15;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;/h7-9,12-13,28H,5-6,10-11H2,1-4H3,(H,25,31)(H2,24,26,27);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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 1754.41 g/mol, XLogP of 11.62, 20 rotatable bonds, 11 hydrogen bond donors, and 30 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 N-[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;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 167575206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).