tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate

C31H36FN5O5 — CID 67220876

About tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 67220876) has the molecular formula C31H36FN5O5 and a molecular weight of 577.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 67220876
• Molecular Formula: C31H36FN5O5
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.27
• IUPAC Name: tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C31H36FN5O5/c1-31(2,3)42-30(38)36-15-12-21(13-16-36)19-40-29-27-26(41-25-10-7-22(33)17-24(25)32)11-14-34-28(27)37(35-29)18-20-5-8-23(39-4)9-6-20/h5-11,14,17,21H,12-13,15-16,18-19,33H2,1-4H3
• InChIKey: WSYRSCUVFFIJSL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate (CID 67220876) is tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate is COc1ccc(Cn2nc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.

What is the InChIKey of tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is WSYRSCUVFFIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O5/c1-31(2,3)42-30(38)36-15-12-21(13-16-36)19-40-29-27-26(41-25-10-7-22(33)17-24(25)32)11-14-34-28(27)37(35-29)18-20-5-8-23(39-4)9-6-20/h5-11,14,17,21H,12-13,15-16,18-19,33H2,1-4H3.

What are the key properties of tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67220876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).