3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C44H53N13O4 — CID 175543371

About 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 175543371) has the molecular formula C44H53N13O4 and a molecular weight of 827.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 175543371
• Molecular Formula: C44H53N13O4
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.43
• IUPAC Name: 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)nn3)n2)ccc1C(C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C44H53N13O4/c1-28-26-31(6-11-34(28)29(2)46-39(59)40-50-41(53-61-40)44(3,4)5)35-14-18-45-42(47-35)48-36-12-13-37(52-51-36)56-24-22-54(23-25-56)27-30-15-19-55(20-16-30)32-7-9-33(10-8-32)57-21-17-38(58)49-43(57)60/h6-14,18,26,29-30H,15-17,19-25,27H2,1-5H3,(H,46,59)(H,49,58,60)(H,45,47,48,51)
• InChIKey: LWHVDFNXBSXOMG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 190.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 175543371) is 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)nn3)n2)ccc1C(C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is LWHVDFNXBSXOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N13O4/c1-28-26-31(6-11-34(28)29(2)46-39(59)40-50-41(53-61-40)44(3,4)5)35-14-18-45-42(47-35)48-36-12-13-37(52-51-36)56-24-22-54(23-25-56)27-30-15-19-55(20-16-30)32-7-9-33(10-8-32)57-21-17-38(58)49-43(57)60/h6-14,18,26,29-30H,15-17,19-25,27H2,1-5H3,(H,46,59)(H,49,58,60)(H,45,47,48,51).

What are the key properties of 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 827.99 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-[4-[2-[[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 175543371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).