5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

C46H52N10O5 — CID 169284953

About 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 169284953) has the molecular formula C46H52N10O5 and a molecular weight of 824.99 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 169284953
• Molecular Formula: C46H52N10O5
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.41
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CCCOc6ccc(N7CCC(=O)NC7=O)c(C)c6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C46H52N10O5/c1-28-24-32(10-14-36(28)30(3)48-43(58)42-50-44(61-53-42)46(4,5)6)40-37-26-33(27-47-41(37)52-51-40)31-8-11-34(12-9-31)55-21-19-54(20-22-55)17-7-23-60-35-13-15-38(29(2)25-35)56-18-16-39(57)49-45(56)59/h8-15,24-27,30H,7,16-23H2,1-6H3,(H,48,58)(H,47,51,52)(H,49,57,59)/t30-/m1/s1
• InChIKey: LFBZEKCQQXWDHF-SSEXGKCCSA-N
• XLogP: 7.12
• TPSA: 174.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 169284953) is 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CCCOc6ccc(N7CCC(=O)NC7=O)c(C)c6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is LFBZEKCQQXWDHF-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H52N10O5/c1-28-24-32(10-14-36(28)30(3)48-43(58)42-50-44(61-53-42)46(4,5)6)40-37-26-33(27-47-41(37)52-51-40)31-8-11-34(12-9-31)55-21-19-54(20-22-55)17-7-23-60-35-13-15-38(29(2)25-35)56-18-16-39(57)49-45(56)59/h8-15,24-27,30H,7,16-23H2,1-6H3,(H,48,58)(H,47,51,52)(H,49,57,59)/t30-/m1/s1.

What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 824.99 g/mol, XLogP of 7.12, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenoxy]propyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 169284953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).