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

C46H59N13O4 — CID 168770933

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

5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 168770933) has the molecular formula C46H59N13O4 and a molecular weight of 858.07 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 168770933
• Molecular Formula: C46H59N13O4
• Molecular Weight: 858.07 g/mol
• Exact Mass: 857.48
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnc3nc(C4CCC(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)CN4)[nH]c23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C46H59N13O4/c1-28-24-31(6-12-35(28)29(2)50-43(61)42-54-44(63-55-42)46(3,4)5)38-39-41(49-27-48-38)53-40(52-39)36-13-11-34(25-47-36)58-22-20-56(21-23-58)26-30-14-17-57(18-15-30)32-7-9-33(10-8-32)59-19-16-37(60)51-45(59)62/h6-10,12,24,27,29-30,34,36,47H,11,13-23,25-26H2,1-5H3,(H,50,61)(H,51,60,62)(H,48,49,52,53)/t29-,34?,36?/m1/s1
• InChIKey: AEEMIXRSEJAIRF-HPOKGWCFSA-N
• XLogP: 5.27
• TPSA: 193.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.07
LogP ≤ 5	5.27
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-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 168770933) is 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnc3nc(C4CCC(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)CN4)[nH]c23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1.

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

The InChIKey is AEEMIXRSEJAIRF-HPOKGWCFSA-N. The full InChI is InChI=1S/C46H59N13O4/c1-28-24-31(6-12-35(28)29(2)50-43(61)42-54-44(63-55-42)46(3,4)5)38-39-41(49-27-48-38)53-40(52-39)36-13-11-34(25-47-36)58-22-20-56(21-23-58)26-30-14-17-57(18-15-30)32-7-9-33(10-8-32)59-19-16-37(60)51-45(59)62/h6-10,12,24,27,29-30,34,36,47H,11,13-23,25-26H2,1-5H3,(H,50,61)(H,51,60,62)(H,48,49,52,53)/t29-,34?,36?/m1/s1.

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

5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 858.07 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(1R)-1-[4-[8-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-2-yl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 168770933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).