2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine

C93H114N40O9 — CID 159123831

About 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine

2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 159123831) has the molecular formula C93H114N40O9 and a molecular weight of 1936.21 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 159123831
• Molecular Formula: C93H114N40O9
• Molecular Weight: 1936.21 g/mol
• Exact Mass: 1934.97
• IUPAC Name: 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CC(C)(O)Cn1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.CC(CO)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.CCC(C)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.Nc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3C2CCOCC2)cn1.Nc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3CCO)cn1
• InChI: InChI=1S/C20H24N8O2.C19H24N8O2.C19H24N8O.C18H22N8O2.C17H20N8O2/c21-19-22-7-12(8-23-19)17-16-9-24-28(13-3-5-29-6-4-13)18(16)26-20(25-17)27-10-14-1-2-15(11-27)30-14;1-19(2,28)10-27-16-14(7-23-27)15(11-5-21-17(20)22-6-11)24-18(25-16)26-8-12-3-4-13(9-26)29-12;1-3-11(2)27-17-15(8-23-27)16(12-6-21-18(20)22-7-12)24-19(25-17)26-9-13-4-5-14(10-26)28-13;1-10(9-27)26-16-14(6-22-26)15(11-4-20-17(19)21-5-11)23-18(24-16)25-7-12-2-3-13(8-25)28-12;18-16-19-5-10(6-20-16)14-13-7-21-25(3-4-26)15(13)23-17(22-14)24-8-11-1-2-12(9-24)27-11/h7-9,13-15H,1-6,10-11H2,(H2,21,22,23);5-7,12-13,28H,3-4,8-10H2,1-2H3,(H2,20,21,22);6-8,11,13-14H,3-5,9-10H2,1-2H3,(H2,20,21,22);4-6,10,12-13,27H,2-3,7-9H2,1H3,(H2,19,20,21);5-7,11-12,26H,1-4,8-9H2,(H2,18,19,20)
• InChIKey: KGAMSICBFKTQGJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 609.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 49
• Rotatable Bonds: 19
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 159123831) is 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is CC(C)(O)Cn1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.CC(CO)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.CCC(C)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.Nc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3C2CCOCC2)cn1.Nc1ncc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3CCO)cn1.

What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is KGAMSICBFKTQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2.C19H24N8O2.C19H24N8O.C18H22N8O2.C17H20N8O2/c21-19-22-7-12(8-23-19)17-16-9-24-28(13-3-5-29-6-4-13)18(16)26-20(25-17)27-10-14-1-2-15(11-27)30-14;1-19(2,28)10-27-16-14(7-23-27)15(11-5-21-17(20)22-6-11)24-18(25-16)26-8-12-3-4-13(9-26)29-12;1-3-11(2)27-17-15(8-23-27)16(12-6-21-18(20)22-7-12)24-19(25-17)26-9-13-4-5-14(10-26)28-13;1-10(9-27)26-16-14(6-22-26)15(11-4-20-17(19)21-5-11)23-18(24-16)25-7-12-2-3-13(8-25)28-12;18-16-19-5-10(6-20-16)14-13-7-21-25(3-4-26)15(13)23-17(22-14)24-8-11-1-2-12(9-24)27-11/h7-9,13-15H,1-6,10-11H2,(H2,21,22,23);5-7,12-13,28H,3-4,8-10H2,1-2H3,(H2,20,21,22);6-8,11,13-14H,3-5,9-10H2,1-2H3,(H2,20,21,22);4-6,10,12-13,27H,2-3,7-9H2,1H3,(H2,19,20,21);5-7,11-12,26H,1-4,8-9H2,(H2,18,19,20).

What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?

2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 1936.21 g/mol, XLogP of 5.80, 19 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol;2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine;5-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 159123831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).