dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid

C77H94BBrF3I2K2N27O10 — CID 158004607

About dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid

dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid (PubChem CID 158004607) has the molecular formula C77H94BBrF3I2K2N27O10 and a molecular weight of 2037.49 g/mol. Its IUPAC name is dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid.

Molecular Properties

• Compound Name: dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid
• PubChem CID: 158004607
• Molecular Formula: C77H94BBrF3I2K2N27O10
• Molecular Weight: 2037.49 g/mol
• Exact Mass: 2035.43
• IUPAC Name: dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid
• SMILES: BrCC1CCCCC1.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(CC4CCCCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2CC1CCCCC1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C19H21N7O.C18H20N8O.C13H17BN2O3.C12H16IN5.C7H13Br.C5H4IN5.C2HF3O2.CH2O3.2K.H/c20-17-15-16(12-6-7-14-13(8-12)24-19(21)27-14)25-26(18(15)23-10-22-17)9-11-4-2-1-3-5-11;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;2-1-4-3;;;/h6-8,10-11H,1-5,9H2,(H2,21,24)(H2,20,22,23);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);1,3H;;;/q;;;;;;;;2*+1;-1/p-1
• InChIKey: OPPDQPMAVGUKQX-UHFFFAOYSA-M
• XLogP: 6.17
• TPSA: 562.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.49
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid?

The IUPAC name of dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid (CID 158004607) is dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid.

What is the SMILES notation for dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid?

The canonical SMILES for dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid is BrCC1CCCCC1.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(CC4CCCCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2CC1CCCCC1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid?

The InChIKey is OPPDQPMAVGUKQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N7O.C18H20N8O.C13H17BN2O3.C12H16IN5.C7H13Br.C5H4IN5.C2HF3O2.CH2O3.2K.H/c20-17-15-16(12-6-7-14-13(8-12)24-19(21)27-14)25-26(18(15)23-10-22-17)9-11-4-2-1-3-5-11;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;2-1-4-3;;;/h6-8,10-11H,1-5,9H2,(H2,21,24)(H2,20,22,23);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);1,3H;;;/q;;;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid?

dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid has a molecular weight of 2037.49 g/mol, XLogP of 6.17, 11 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;bromomethylcyclohexane;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-trifluoroacetic acid is sourced from PubChem (CID 158004607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).