sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C93H96BBrF4I2N27NaO7 — CID 160661825

About sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 160661825) has the molecular formula C93H96BBrF4I2N27NaO7 and a molecular weight of 2148.49 g/mol. Its IUPAC name is sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 160661825
• Molecular Formula: C93H96BBrF4I2N27NaO7
• Molecular Weight: 2148.49 g/mol
• Exact Mass: 2146.52
• IUPAC Name: sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: BrCc1ccc2c(c1)CCCC2.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(Cc4ccc5c(c4)CCCC5)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(Cc4ccc5c(c4)CCNC5)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.[2H]CF.[H-].[Na+]
• InChI: InChI=1S/C23H21N7O.C22H20N8O.C16H16IN5.C13H17BN2O3.C11H13Br.C5H4IN5.C2HF3O2.CH3F.Na.H/c24-21-19-20(16-7-8-18-17(10-16)28-23(25)31-18)29-30(22(19)27-12-26-21)11-13-5-6-14-3-1-2-4-15(14)9-13;23-20-18-19(14-3-4-17-16(8-14)28-22(24)31-17)29-30(21(18)27-11-26-20)10-12-1-2-15-9-25-6-5-13(15)7-12;17-14-13-15(18)19-9-20-16(13)22(21-14)8-10-5-6-11-3-1-2-4-12(11)7-10;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;12-8-9-5-6-10-3-1-2-4-11(10)7-9;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;1-2;;/h5-10,12H,1-4,11H2,(H2,25,28)(H2,24,26,27);1-4,7-8,11,25H,5-6,9-10H2,(H2,24,28)(H2,23,26,27);5-7,9H,1-4,8H2,(H2,18,19,20);5-7H,1-4H3,(H2,15,16);5-7H,1-4,8H2;1H,(H3,7,8,9,10,11);(H,6,7);1H3;;/q;;;;;;;;+1;-1/i;;;;;;;1D
• InChIKey: HEPAZLPZQLAIPD-SPKVUICESA-N
• XLogP: 13.20
• TPSA: 513.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 10
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.49
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 160661825) is sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is BrCc1ccc2c(c1)CCCC2.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(Cc4ccc5c(c4)CCCC5)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(Cc4ccc5c(c4)CCNC5)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2.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-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is HEPAZLPZQLAIPD-SPKVUICESA-N. The full InChI is InChI=1S/C23H21N7O.C22H20N8O.C16H16IN5.C13H17BN2O3.C11H13Br.C5H4IN5.C2HF3O2.CH3F.Na.H/c24-21-19-20(16-7-8-18-17(10-16)28-23(25)31-18)29-30(22(19)27-12-26-21)11-13-5-6-14-3-1-2-4-15(14)9-13;23-20-18-19(14-3-4-17-16(8-14)28-22(24)31-17)29-30(21(18)27-11-26-20)10-12-1-2-15-9-25-6-5-13(15)7-12;17-14-13-15(18)19-9-20-16(13)22(21-14)8-10-5-6-11-3-1-2-4-12(11)7-10;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;12-8-9-5-6-10-3-1-2-4-11(10)7-9;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;1-2;;/h5-10,12H,1-4,11H2,(H2,25,28)(H2,24,26,27);1-4,7-8,11,25H,5-6,9-10H2,(H2,24,28)(H2,23,26,27);5-7,9H,1-4,8H2,(H2,18,19,20);5-7H,1-4H3,(H2,15,16);5-7H,1-4,8H2;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-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 2148.49 g/mol, XLogP of 13.20, 10 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160661825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).