5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)

C78H82N35O6+ — CID 160883249

About 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)

5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine) (PubChem CID 160883249) has the molecular formula C78H82N35O6+ and a molecular weight of 1605.75 g/mol. Its IUPAC name is 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine).

Molecular Properties

• Compound Name: 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)
• PubChem CID: 160883249
• Molecular Formula: C78H82N35O6+
• Molecular Weight: 1605.75 g/mol
• Exact Mass: 1604.72
• IUPAC Name: 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)
• SMILES: CC(C)[n+]1[nH]c2c(c1-c1ccc3oc(N)nc3c1)C(N)=NCN2.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.Cc1nc(N)c2c(-c3ccc4oc(N)nc4c3)nn(C(C)C)c2n1.Nc1nc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C17H17N7O2.C16H17N7O.C15H17N7O.2C15H15N7O/c18-15-13-14(9-1-2-12-11(7-9)22-17(19)26-12)23-24(16(13)21-8-20-15)10-3-5-25-6-4-10;1-7(2)23-15-12(14(17)19-8(3)20-15)13(22-23)9-4-5-11-10(6-9)21-16(18)24-11;1-7(2)22-12(11-13(16)18-6-19-14(11)21-22)8-3-4-10-9(5-8)20-15(17)23-10;2*1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h1-2,7-8,10H,3-6H2,(H2,19,22)(H2,18,20,21);4-7H,1-3H3,(H2,18,21)(H2,17,19,20);3-5,7H,6H2,1-2H3,(H5,16,17,18,19,20,21);2*3-7H,1-2H3,(H2,17,20)(H2,16,18,19)/p+1
• InChIKey: HEVVKIBTTNJJPT-UHFFFAOYSA-O
• XLogP: 10.96
• TPSA: 618.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 10
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.75
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)?

The IUPAC name of 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine) (CID 160883249) is 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine).

What is the SMILES notation for 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)?

The canonical SMILES for 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine) is CC(C)[n+]1[nH]c2c(c1-c1ccc3oc(N)nc3c1)C(N)=NCN2.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.Cc1nc(N)c2c(-c3ccc4oc(N)nc4c3)nn(C(C)C)c2n1.Nc1nc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.

What is the InChIKey of 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)?

The InChIKey is HEVVKIBTTNJJPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N7O2.C16H17N7O.C15H17N7O.2C15H15N7O/c18-15-13-14(9-1-2-12-11(7-9)22-17(19)26-12)23-24(16(13)21-8-20-15)10-3-5-25-6-4-10;1-7(2)23-15-12(14(17)19-8(3)20-15)13(22-23)9-4-5-11-10(6-9)21-16(18)24-11;1-7(2)22-12(11-13(16)18-6-19-14(11)21-22)8-3-4-10-9(5-8)20-15(17)23-10;2*1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h1-2,7-8,10H,3-6H2,(H2,19,22)(H2,18,20,21);4-7H,1-3H3,(H2,18,21)(H2,17,19,20);3-5,7H,6H2,1-2H3,(H5,16,17,18,19,20,21);2*3-7H,1-2H3,(H2,17,20)(H2,16,18,19)/p+1.

What are the key properties of 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine)?

5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine) has a molecular weight of 1605.75 g/mol, XLogP of 10.96, 10 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-yl-6,7-dihydro-1H-pyrazolo[5,4-d]pyrimidin-2-ium-3-yl)-1,3-benzoxazol-2-amine;bis(5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine) is sourced from PubChem (CID 160883249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).