tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C27H28FN7O5 — CID 118494245

About tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 118494245) has the molecular formula C27H28FN7O5 and a molecular weight of 549.56 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 118494245
• Molecular Formula: C27H28FN7O5
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4[N+](=O)[O-])cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H28FN7O5/c1-27(2,3)40-26(36)33-12-6-7-16(14-33)34-25-22(24(29)30-15-31-25)23(32-34)18-11-10-17(13-19(18)28)39-21-9-5-4-8-20(21)35(37)38/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3,(H2,29,30,31)
• InChIKey: JVUHLWXVBKBJNJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 151.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 118494245) is tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4[N+](=O)[O-])cc3F)c3c(N)ncnc32)C1.

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

The InChIKey is JVUHLWXVBKBJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5/c1-27(2,3)40-26(36)33-12-6-7-16(14-33)34-25-22(24(29)30-15-31-25)23(32-34)18-11-10-17(13-19(18)28)39-21-9-5-4-8-20(21)35(37)38/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3,(H2,29,30,31).

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

tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 549.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118494245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).