3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C46H51N11O4 — CID 168770953

About 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 168770953) has the molecular formula C46H51N11O4 and a molecular weight of 821.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 168770953
• Molecular Formula: C46H51N11O4
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.41
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(C6CC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7)C6)CC5)nc4)cc23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C46H51N11O4/c1-26-20-29(8-12-34(26)27(2)50-43(60)44-54-45(55-61-44)46(3,4)5)40-35-23-37(52-41(35)49-25-48-40)30-9-14-38(47-24-30)57-18-16-56(17-19-57)33-21-31(22-33)28-6-10-32(11-7-28)51-36-13-15-39(58)53-42(36)59/h6-12,14,20,23-25,27,31,33,36,51H,13,15-19,21-22H2,1-5H3,(H,50,60)(H,48,49,52)(H,53,58,59)/t27-,31?,33?,36+/m1/s1
• InChIKey: MYAPVDMXAWGYLF-FCGNFQILSA-N
• XLogP: 6.45
• TPSA: 187.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 168770953) is 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(C6CC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7)C6)CC5)nc4)cc23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is MYAPVDMXAWGYLF-FCGNFQILSA-N. The full InChI is InChI=1S/C46H51N11O4/c1-26-20-29(8-12-34(26)27(2)50-43(60)44-54-45(55-61-44)46(3,4)5)40-35-23-37(52-41(35)49-25-48-40)30-9-14-38(47-24-30)57-18-16-56(17-19-57)33-21-31(22-33)28-6-10-32(11-7-28)51-36-13-15-39(58)53-42(36)59/h6-12,14,20,23-25,27,31,33,36,51H,13,15-19,21-22H2,1-5H3,(H,50,60)(H,48,49,52)(H,53,58,59)/t27-,31?,33?,36+/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 821.99 g/mol, XLogP of 6.45, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[3-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclobutyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 168770953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).