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

C45H51N11O4 — CID 166738926

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

5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166738926) has the molecular formula C45H51N11O4 and a molecular weight of 809.98 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166738926
• Molecular Formula: C45H51N11O4
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.41
• IUPAC Name: 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(NCCNCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C45H51N11O4/c1-28-23-31(5-6-32(28)26-49-42(58)41-51-43(60-54-41)45(2,3)4)39-37-24-33(27-48-40(37)53-52-39)30-7-9-34(10-8-30)47-19-18-46-25-29-15-20-55(21-16-29)35-11-13-36(14-12-35)56-22-17-38(57)50-44(56)59/h5-14,23-24,27,29,46-47H,15-22,25-26H2,1-4H3,(H,49,58)(H,48,52,53)(H,50,57,59)
• InChIKey: RDJXBXDPPIKKRT-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 186.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166738926) is 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(NCCNCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

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

The InChIKey is RDJXBXDPPIKKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N11O4/c1-28-23-31(5-6-32(28)26-49-42(58)41-51-43(60-54-41)45(2,3)4)39-37-24-33(27-48-40(37)53-52-39)30-7-9-34(10-8-30)47-19-18-46-25-29-15-20-55(21-16-29)35-11-13-36(14-12-35)56-22-17-38(57)50-44(56)59/h5-14,23-24,27,29,46-47H,15-22,25-26H2,1-4H3,(H,49,58)(H,48,52,53)(H,50,57,59).

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

5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 809.98 g/mol, XLogP of 6.58, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[4-[5-[4-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166738926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).