4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol

C27H28F4N6O2 — CID 16679571

About 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol

4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 16679571) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
• PubChem CID: 16679571
• Molecular Formula: C27H28F4N6O2
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.22
• IUPAC Name: 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
• SMILES: CCc1nc(NCC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c2cnn(-c3ccc(F)nc3)c2n1
• InChI: InChI=1S/C27H28F4N6O2/c1-4-21-35-23(18-13-34-37(24(18)36-21)17-8-9-20(28)32-12-17)33-15-26(38,27(29,30)31)14-25(2,3)19-7-5-6-16-10-11-39-22(16)19/h5-9,12-13,38H,4,10-11,14-15H2,1-3H3,(H,33,35,36)
• InChIKey: GQZMPKZFVPYSRF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

The IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol (CID 16679571) is 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol.

What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol is CCc1nc(NCC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c2cnn(-c3ccc(F)nc3)c2n1.

What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

The InChIKey is GQZMPKZFVPYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-4-21-35-23(18-13-34-37(24(18)36-21)17-8-9-20(28)32-12-17)33-15-26(38,27(29,30)31)14-25(2,3)19-7-5-6-16-10-11-39-22(16)19/h5-9,12-13,38H,4,10-11,14-15H2,1-3H3,(H,33,35,36).

What are the key properties of 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol?

4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 544.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1-benzofuran-7-yl)-2-[[[6-ethyl-1-(6-fluoro-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,1,1-trifluoro-4-methylpentan-2-ol is sourced from PubChem (CID 16679571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).