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

C30H35FN6O4 — CID 68515034

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

tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-1,4-diazepane-1-carboxylate (PubChem CID 68515034) has the molecular formula C30H35FN6O4 and a molecular weight of 562.65 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]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate
• PubChem CID: 68515034
• Molecular Formula: C30H35FN6O4
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.27
• IUPAC Name: tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-1,4-diazepane-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N3CCCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C30H35FN6O4/c1-30(2,3)41-29(38)36-15-5-14-35(16-17-36)28-26-25(40-24-11-8-21(32)18-23(24)31)12-13-33-27(26)37(34-28)19-20-6-9-22(39-4)10-7-20/h6-13,18H,5,14-17,19,32H2,1-4H3
• InChIKey: COKABZUVSFMMDW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.45
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]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate (CID 68515034) is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-1,4-diazepane-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]-1,4-diazepane-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]-1,4-diazepane-1-carboxylate is COc1ccc(Cn2nc(N3CCCN(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]-1,4-diazepane-1-carboxylate?

The InChIKey is COKABZUVSFMMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O4/c1-30(2,3)41-29(38)36-15-5-14-35(16-17-36)28-26-25(40-24-11-8-21(32)18-23(24)31)12-13-33-27(26)37(34-28)19-20-6-9-22(39-4)10-7-20/h6-13,18H,5,14-17,19,32H2,1-4H3.

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]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 5.45, 6 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]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 68515034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).