5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C47H59N11O2 — CID 166738939

About 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166738939) has the molecular formula C47H59N11O2 and a molecular weight of 810.06 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166738939
• Molecular Formula: C47H59N11O2
• Molecular Weight: 810.06 g/mol
• Exact Mass: 809.49
• IUPAC Name: 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CCCN(C)c1ccc(N2CCC(CN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(C)c7)c6c5)cn4)CC3)CC2)cc1C
• InChI: InChI=1S/C47H59N11O2/c1-8-17-55(7)40-13-12-38(25-32(40)3)57-18-15-33(16-19-57)30-56-20-22-58(23-21-56)41-14-11-36(28-48-41)37-26-39-42(52-53-43(39)49-29-37)34-9-10-35(31(2)24-34)27-50-45(59)44-51-46(60-54-44)47(4,5)6/h9-14,24-26,28-29,33H,8,15-23,27,30H2,1-7H3,(H,50,59)(H,49,52,53)
• InChIKey: PZIJHJVVOXNMQF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 135.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.06
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166738939) is 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CCCN(C)c1ccc(N2CCC(CN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(C)c7)c6c5)cn4)CC3)CC2)cc1C.

What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is PZIJHJVVOXNMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N11O2/c1-8-17-55(7)40-13-12-38(25-32(40)3)57-18-15-33(16-19-57)30-56-20-22-58(23-21-56)41-14-11-36(28-48-41)37-26-39-42(52-53-43(39)49-29-37)34-9-10-35(31(2)24-34)27-50-45(59)44-51-46(60-54-44)47(4,5)6/h9-14,24-26,28-29,33H,8,15-23,27,30H2,1-7H3,(H,50,59)(H,49,52,53).

What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 810.06 g/mol, XLogP of 7.80, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-methyl-4-[5-[6-[4-[[1-[3-methyl-4-[methyl(propyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166738939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).