sodium;5-[4-amino-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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

C101H114BBrF4I2N29NaO11 — CID 167630462

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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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 167630462) has the molecular formula C101H114BBrF4I2N29NaO11 and a molecular weight of 2354.73 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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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: 167630462
• Molecular Formula: C101H114BBrF4I2N29NaO11
• Molecular Weight: 2354.73 g/mol
• Exact Mass: 2352.65
• 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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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: CC(C)(C)OC(=O)Cc1ccc(CBr)cc1CCN.CC(C)(C)OC(=O)Cc1ccc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc1CCN.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.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/C27H30N8O3.C22H20N8O.C16H16IN5.C15H22BrNO2.C13H17BN2O3.C5H4IN5.C2HF3O2.CH3F.Na.H/c1-27(2,3)38-21(36)12-16-5-4-15(10-17(16)8-9-28)13-35-25-22(24(29)31-14-32-25)23(34-35)18-6-7-20-19(11-18)33-26(30)37-20;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;1-15(2,3)19-14(18)9-12-5-4-11(10-16)8-13(12)6-7-17;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;1-2;;/h4-7,10-11,14H,8-9,12-13,28H2,1-3H3,(H2,30,33)(H2,29,31,32);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);4-5,8H,6-7,9-10,17H2,1-3H3;5-7H,1-4H3,(H2,15,16);1H,(H3,7,8,9,10,11);(H,6,7);1H3;;/q;;;;;;;;+1;-1/i;;;;;;;1D
• InChIKey: FCDPAEGOAVQAHU-SPKVUICESA-N
• XLogP: 12.22
• TPSA: 617.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.73
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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 167630462) 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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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 CC(C)(C)OC(=O)Cc1ccc(CBr)cc1CCN.CC(C)(C)OC(=O)Cc1ccc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc1CCN.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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 FCDPAEGOAVQAHU-SPKVUICESA-N. The full InChI is InChI=1S/C27H30N8O3.C22H20N8O.C16H16IN5.C15H22BrNO2.C13H17BN2O3.C5H4IN5.C2HF3O2.CH3F.Na.H/c1-27(2,3)38-21(36)12-16-5-4-15(10-17(16)8-9-28)13-35-25-22(24(29)31-14-32-25)23(34-35)18-6-7-20-19(11-18)33-26(30)37-20;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;1-15(2,3)19-14(18)9-12-5-4-11(10-16)8-13(12)6-7-17;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;1-2;;/h4-7,10-11,14H,8-9,12-13,28H2,1-3H3,(H2,30,33)(H2,29,31,32);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);4-5,8H,6-7,9-10,17H2,1-3H3;5-7H,1-4H3,(H2,15,16);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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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 2354.73 g/mol, XLogP of 12.22, 18 rotatable bonds, 12 hydrogen bond donors, and 38 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;tert-butyl 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-aminoethyl)phenyl]acetate;tert-butyl 2-[2-(2-aminoethyl)-4-(bromomethyl)phenyl]acetate;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 167630462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).