5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C72H85BF3I2N27O9 — CID 159912272

About 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 159912272) has the molecular formula C72H85BF3I2N27O9 and a molecular weight of 1794.27 g/mol. Its IUPAC name is 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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: 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159912272
• Molecular Formula: C72H85BF3I2N27O9
• Molecular Weight: 1794.27 g/mol
• Exact Mass: 1793.52
• IUPAC Name: 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: C1CCOC1.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(CC4CCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(CC4CNC4)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2CC1CCC1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.OCC1CCC1
• InChI: InChI=1S/C17H17N7O.C16H16N8O.C13H17BN2O3.C10H12IN5.C5H4IN5.C5H10O.C4H8O.C2HF3O2/c18-15-13-14(10-4-5-12-11(6-10)22-17(19)25-12)23-24(7-9-2-1-3-9)16(13)21-8-20-15;17-14-12-13(9-1-2-11-10(3-9)22-16(18)25-11)23-24(6-8-4-19-5-8)15(12)21-7-20-14;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;11-8-7-9(12)13-5-14-10(7)16(15-8)4-6-2-1-3-6;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-5-2-1-3-5;1-2-4-5-3-1;3-2(4,5)1(6)7/h4-6,8-9H,1-3,7H2,(H2,19,22)(H2,18,20,21);1-3,7-8,19H,4-6H2,(H2,18,22)(H2,17,20,21);5-7H,1-4H3,(H2,15,16);5-6H,1-4H2,(H2,12,13,14);1H,(H3,7,8,9,10,11);5-6H,1-4H2;1-4H2;(H,6,7)
• InChIKey: HGUYEYYDUWMQEY-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 542.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.27
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 159912272) is 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is C1CCOC1.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.Nc1nc2cc(-c3nn(CC4CCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(CC4CNC4)c4ncnc(N)c34)ccc2o1.Nc1ncnc2c1c(I)nn2CC1CCC1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.OCC1CCC1.

What is the InChIKey of 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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 HGUYEYYDUWMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O.C16H16N8O.C13H17BN2O3.C10H12IN5.C5H4IN5.C5H10O.C4H8O.C2HF3O2/c18-15-13-14(10-4-5-12-11(6-10)22-17(19)25-12)23-24(7-9-2-1-3-9)16(13)21-8-20-15;17-14-12-13(9-1-2-11-10(3-9)22-16(18)25-11)23-24(6-8-4-19-5-8)15(12)21-7-20-14;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;11-8-7-9(12)13-5-14-10(7)16(15-8)4-6-2-1-3-6;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-5-2-1-3-5;1-2-4-5-3-1;3-2(4,5)1(6)7/h4-6,8-9H,1-3,7H2,(H2,19,22)(H2,18,20,21);1-3,7-8,19H,4-6H2,(H2,18,22)(H2,17,20,21);5-7H,1-4H3,(H2,15,16);5-6H,1-4H2,(H2,12,13,14);1H,(H3,7,8,9,10,11);5-6H,1-4H2;1-4H2;(H,6,7).

What are the key properties of 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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 1794.27 g/mol, XLogP of 9.89, 10 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-(azetidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-amino-1-(cyclobutylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;cyclobutylmethanol;1-(cyclobutylmethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane;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 159912272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).