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

C30H34FN5O4S — CID 67221581

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

tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 67221581) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 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]sulfanylpiperidine-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]sulfanylpiperidine-1-carboxylate
• PubChem CID: 67221581
• Molecular Formula: C30H34FN5O4S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.23
• IUPAC Name: tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(SC3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C30H34FN5O4S/c1-30(2,3)40-29(37)35-15-12-22(13-16-35)41-28-26-25(39-24-10-7-20(32)17-23(24)31)11-14-33-27(26)36(34-28)18-19-5-8-21(38-4)9-6-19/h5-11,14,17,22H,12-13,15-16,18,32H2,1-4H3
• InChIKey: KUAPINCVZPORHT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.49
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]sulfanylpiperidine-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]sulfanylpiperidine-1-carboxylate (CID 67221581) is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-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]sulfanylpiperidine-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]sulfanylpiperidine-1-carboxylate is COc1ccc(Cn2nc(SC3CCN(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]sulfanylpiperidine-1-carboxylate?

The InChIKey is KUAPINCVZPORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-30(2,3)40-29(37)35-15-12-22(13-16-35)41-28-26-25(39-24-10-7-20(32)17-23(24)31)11-14-33-27(26)36(34-28)18-19-5-8-21(38-4)9-6-19/h5-11,14,17,22H,12-13,15-16,18,32H2,1-4H3.

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]sulfanylpiperidine-1-carboxylate?

tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 579.70 g/mol, XLogP of 6.49, 7 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]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 67221581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).