1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C31H34N8O3 — CID 163578374

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 163578374) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 163578374
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(c5nnc(C)o5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C31H34N8O3/c1-5-17-38-29(40)24-18-32-30(35-27(24)39(38)26-8-6-7-25(34-26)31(3,4)41)33-23-15-13-21(14-16-23)20-9-11-22(12-10-20)28-37-36-19(2)42-28/h5-8,13-16,18,20,22,41H,1,9-12,17H2,2-4H3,(H,32,33,35)
• InChIKey: GFLUHYLLHOXLRF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 136.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 163578374) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(c5nnc(C)o5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GFLUHYLLHOXLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-5-17-38-29(40)24-18-32-30(35-27(24)39(38)26-8-6-7-25(34-26)31(3,4)41)33-23-15-13-21(14-16-23)20-9-11-22(12-10-20)28-37-36-19(2)42-28/h5-8,13-16,18,20,22,41H,1,9-12,17H2,2-4H3,(H,32,33,35).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 566.67 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 163578374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).