3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C49H58N12O4 — CID 166522010

About 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166522010) has the molecular formula C49H58N12O4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166522010
• Molecular Formula: C49H58N12O4
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.47
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)c(C)c4)[nH]c23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C49H58N12O4/c1-29-24-34(8-11-37(29)32(4)52-45(63)46-56-47(57-65-46)49(5,6)7)41-42-44(51-28-50-41)55-43(54-42)35-9-12-38(30(2)25-35)60-22-20-58(21-23-60)27-33-14-17-59(18-15-33)36-10-13-39(31(3)26-36)61-19-16-40(62)53-48(61)64/h8-13,24-26,28,32-33H,14-23,27H2,1-7H3,(H,52,63)(H,53,62,64)(H,50,51,54,55)/t32-/m1/s1
• InChIKey: KJSWCNBMKUUSEK-JGCGQSQUSA-N
• XLogP: 7.27
• TPSA: 181.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.08
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166522010) is 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(C)c7)CC6)CC5)c(C)c4)[nH]c23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is KJSWCNBMKUUSEK-JGCGQSQUSA-N. The full InChI is InChI=1S/C49H58N12O4/c1-29-24-34(8-11-37(29)32(4)52-45(63)46-56-47(57-65-46)49(5,6)7)41-42-44(51-28-50-41)55-43(54-42)35-9-12-38(30(2)25-35)60-22-20-58(21-23-60)27-33-14-17-59(18-15-33)36-10-13-39(31(3)26-36)61-19-16-40(62)53-48(61)64/h8-13,24-26,28,32-33H,14-23,27H2,1-7H3,(H,52,63)(H,53,62,64)(H,50,51,54,55)/t32-/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 879.08 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166522010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).