sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C81H109BrF4I2N29NaO11 — CID 160784880

About sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 160784880) has the molecular formula C81H109BrF4I2N29NaO11 and a molecular weight of 2098.66 g/mol. Its IUPAC name is sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 160784880
• Molecular Formula: C81H109BrF4I2N29NaO11
• Molecular Weight: 2098.66 g/mol
• Exact Mass: 2096.60
• IUPAC Name: sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CN(CCCCBr)C(=O)OC(C)(C)C.CN(CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)C(=O)OC(C)(C)C.CN(CCCCn1nc(I)c2c(N)ncnc21)C(=O)OC(C)(C)C.Cc1ccc2oc(N)nc2c1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.[2H]CF.[H-].[Na+]
• InChI: InChI=1S/C22H28N8O3.C18H21N7O.C15H23IN6O2.C10H20BrNO2.C8H8N2O.C5H4IN5.C2HF3O2.CH3F.Na.H/c1-22(2,3)33-21(31)29(4)9-5-6-10-30-19-16(18(23)25-12-26-19)17(28-30)13-7-8-15-14(11-13)27-20(24)32-15;1-2-3-4-5-8-25-17-14(16(19)21-10-22-17)15(24-25)11-6-7-13-12(9-11)23-18(20)26-13;1-15(2,3)24-14(23)21(4)7-5-6-8-22-13-10(11(16)20-22)12(17)18-9-19-13;1-10(2,3)14-9(13)12(4)8-6-5-7-11;1-5-2-3-7-6(4-5)10-8(9)11-7;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;1-2;;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,24,27)(H2,23,25,26);6-7,9-10H,2-5,8H2,1H3,(H2,20,23)(H2,19,21,22);9H,5-8H2,1-4H3,(H2,17,18,19);5-8H2,1-4H3;2-4H,1H3,(H2,9,10);1H,(H3,7,8,9,10,11);(H,6,7);1H3;;/q;;;;;;;;+1;-1/i;;;;;;;1D
• InChIKey: BVGZXAMNTYKUFP-SPKVUICESA-N
• XLogP: 13.11
• TPSA: 571.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.66
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 160784880) is sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is CCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CN(CCCCBr)C(=O)OC(C)(C)C.CN(CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)C(=O)OC(C)(C)C.CN(CCCCn1nc(I)c2c(N)ncnc21)C(=O)OC(C)(C)C.Cc1ccc2oc(N)nc2c1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.[2H]CF.[H-].[Na+].

What is the InChIKey of sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is BVGZXAMNTYKUFP-SPKVUICESA-N. The full InChI is InChI=1S/C22H28N8O3.C18H21N7O.C15H23IN6O2.C10H20BrNO2.C8H8N2O.C5H4IN5.C2HF3O2.CH3F.Na.H/c1-22(2,3)33-21(31)29(4)9-5-6-10-30-19-16(18(23)25-12-26-19)17(28-30)13-7-8-15-14(11-13)27-20(24)32-15;1-2-3-4-5-8-25-17-14(16(19)21-10-22-17)15(24-25)11-6-7-13-12(9-11)23-18(20)26-13;1-15(2,3)24-14(23)21(4)7-5-6-8-22-13-10(11(16)20-22)12(17)18-9-19-13;1-10(2,3)14-9(13)12(4)8-6-5-7-11;1-5-2-3-7-6(4-5)10-8(9)11-7;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;1-2;;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,24,27)(H2,23,25,26);6-7,9-10H,2-5,8H2,1H3,(H2,20,23)(H2,19,21,22);9H,5-8H2,1-4H3,(H2,17,18,19);5-8H2,1-4H3;2-4H,1H3,(H2,9,10);1H,(H3,7,8,9,10,11);(H,6,7);1H3;;/q;;;;;;;;+1;-1/i;;;;;;;1D;;.

What are the key properties of sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 2098.66 g/mol, XLogP of 13.11, 21 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-(4-amino-1-hexylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;tert-butyl N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]-N-methylcarbamate;tert-butyl N-(4-bromobutyl)-N-methylcarbamate;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160784880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).