tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C26H23F5N6O3 — CID 118494285

About tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 118494285) has the molecular formula C26H23F5N6O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 118494285
• Molecular Formula: C26H23F5N6O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.18
• IUPAC Name: tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H23F5N6O3/c1-26(2,3)40-25(38)36-7-6-12(10-36)37-24-18(23(32)33-11-34-24)21(35-37)14-5-4-13(8-15(14)27)39-22-19(30)16(28)9-17(29)20(22)31/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H2,32,33,34)
• InChIKey: SIBJSOSVHADNER-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 118494285) is tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is SIBJSOSVHADNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O3/c1-26(2,3)40-25(38)36-7-6-12(10-36)37-24-18(23(32)33-11-34-24)21(35-37)14-5-4-13(8-15(14)27)39-22-19(30)16(28)9-17(29)20(22)31/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H2,32,33,34).

What are the key properties of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 562.50 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118494285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).