dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C83H104BBrF6I2K2N28O13 — CID 158742263

About dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 158742263) has the molecular formula C83H104BBrF6I2K2N28O13 and a molecular weight of 2238.64 g/mol. Its IUPAC name is dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• PubChem CID: 158742263
• Molecular Formula: C83H104BBrF6I2K2N28O13
• Molecular Weight: 2238.64 g/mol
• Exact Mass: 2236.49
• IUPAC Name: dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• SMILES: BrCC1CCCCC1.CC(C)(C)OC(=O)CCC(CCN)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2CC1CCCCC1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C23H30N8O3.C18H20N8O.C13H17BN2O3.C12H16IN5.C7H13Br.C5H4IN5.C2HF3O2.C2HF3O.CH2O3.2K.H/c1-23(2,3)34-17(32)7-4-13(8-9-24)11-31-21-18(20(25)27-12-28-21)19(30-31)14-5-6-16-15(10-14)29-22(26)33-16;19-16-14-15(11-1-2-13-12(7-11)24-18(20)27-13)25-26(17(14)23-9-22-16)8-10-3-5-21-6-4-10;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;13-10-9-11(14)15-7-16-12(9)18(17-10)6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;3-2(4,5)1-6;2-1-4-3;;;/h5-6,10,12-13H,4,7-9,11,24H2,1-3H3,(H2,26,29)(H2,25,27,28);1-2,7,9-10,21H,3-6,8H2,(H2,20,24)(H2,19,22,23);5-7H,1-4H3,(H2,15,16);7-8H,1-6H2,(H2,14,15,16);7H,1-6H2;1H,(H3,7,8,9,10,11);(H,6,7);1H;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
• InChIKey: BOCXLODLXGHVLK-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 632.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.64
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The IUPAC name of dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 158742263) is dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

What is the SMILES notation for dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The canonical SMILES for dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is BrCC1CCCCC1.CC(C)(C)OC(=O)CCC(CCN)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2CC1CCCCC1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.O=CC(F)(F)F.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The InChIKey is BOCXLODLXGHVLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N8O3.C18H20N8O.C13H17BN2O3.C12H16IN5.C7H13Br.C5H4IN5.C2HF3O2.C2HF3O.CH2O3.2K.H/c1-23(2,3)34-17(32)7-4-13(8-9-24)11-31-21-18(20(25)27-12-28-21)19(30-31)14-5-6-16-15(10-14)29-22(26)33-16;19-16-14-15(11-1-2-13-12(7-11)24-18(20)27-13)25-26(17(14)23-9-22-16)8-10-3-5-21-6-4-10;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;13-10-9-11(14)15-7-16-12(9)18(17-10)6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7;3-2(4,5)1-6;2-1-4-3;;;/h5-6,10,12-13H,4,7-9,11,24H2,1-3H3,(H2,26,29)(H2,25,27,28);1-2,7,9-10,21H,3-6,8H2,(H2,20,24)(H2,19,22,23);5-7H,1-4H3,(H2,15,16);7-8H,1-6H2,(H2,14,15,16);7H,1-6H2;1H,(H3,7,8,9,10,11);(H,6,7);1H;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 2238.64 g/mol, XLogP of 6.42, 16 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;tert-butyl 6-amino-4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]hexanoate;1-(cyclohexylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;hydride;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158742263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).