3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C46H50N10O4 — CID 163758667

About 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 163758667) has the molecular formula C46H50N10O4 and a molecular weight of 806.97 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 163758667
• Molecular Formula: C46H50N10O4
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.40
• IUPAC Name: 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(C5CCN(CC6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C46H50N10O4/c1-28-21-33(9-10-34(28)23-47-42(58)43-52-44(53-60-43)46(2,3)4)40-37-22-38(50-41(37)49-27-48-40)32-7-5-30(6-8-32)31-15-18-54(19-16-31)24-29-25-55(26-29)35-11-13-36(14-12-35)56-20-17-39(57)51-45(56)59/h5-14,21-22,27,29,31H,15-20,23-26H2,1-4H3,(H,47,58)(H,48,49,50)(H,51,57,59)
• InChIKey: LWHAOUOIVLXPJI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 165.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 163758667) is 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(C5CCN(CC6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)cc4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is LWHAOUOIVLXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N10O4/c1-28-21-33(9-10-34(28)23-47-42(58)43-52-44(53-60-43)46(2,3)4)40-37-22-38(50-41(37)49-27-48-40)32-7-5-30(6-8-32)31-15-18-54(19-16-31)24-29-25-55(26-29)35-11-13-36(14-12-35)56-20-17-39(57)51-45(56)59/h5-14,21-22,27,29,31H,15-20,23-26H2,1-4H3,(H,47,58)(H,48,49,50)(H,51,57,59).

What are the key properties of 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 806.97 g/mol, XLogP of 6.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 163758667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).