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

C47H54N12O5 — CID 166739041

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

5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166739041) has the molecular formula C47H54N12O5 and a molecular weight of 867.03 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166739041
• Molecular Formula: C47H54N12O5
• Molecular Weight: 867.03 g/mol
• Exact Mass: 866.43
• IUPAC Name: 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(N2CCC(CN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(CO)c7)c6c5)cn4)CC3)CC2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C47H54N12O5/c1-29-21-36(8-9-38(29)59-16-13-40(61)51-46(59)63)57-14-11-30(12-15-57)27-56-17-19-58(20-18-56)39-10-7-32(24-48-39)34-23-37-41(53-54-42(37)49-26-34)31-5-6-33(35(22-31)28-60)25-50-44(62)43-52-45(64-55-43)47(2,3)4/h5-10,21-24,26,30,60H,11-20,25,27-28H2,1-4H3,(H,50,62)(H,49,53,54)(H,51,61,63)
• InChIKey: LWZRKLPUSMMPHO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 201.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.03
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166739041) is 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(N2CCC(CN3CCN(c4ccc(-c5cnc6n[nH]c(-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(CO)c7)c6c5)cn4)CC3)CC2)ccc1N1CCC(=O)NC1=O.

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

The InChIKey is LWZRKLPUSMMPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N12O5/c1-29-21-36(8-9-38(29)59-16-13-40(61)51-46(59)63)57-14-11-30(12-15-57)27-56-17-19-58(20-18-56)39-10-7-32(24-48-39)34-23-37-41(53-54-42(37)49-26-34)31-5-6-33(35(22-31)28-60)25-50-44(62)43-52-45(64-55-43)47(2,3)4/h5-10,21-24,26,30,60H,11-20,25,27-28H2,1-4H3,(H,50,62)(H,49,53,54)(H,51,61,63).

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

5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 867.03 g/mol, XLogP of 5.58, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[4-[5-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166739041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).