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

C47H53FN12O4 — CID 166521925

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

5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166521925) has the molecular formula C47H53FN12O4 and a molecular weight of 869.02 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166521925
• Molecular Formula: C47H53FN12O4
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.43
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1c([C@@H](C)NC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cn4)cc23)c1F
• InChI: InChI=1S/C47H53FN12O4/c1-28-34(29(2)52-44(62)43-55-45(64-56-43)47(3,4)5)11-12-35(40(28)48)41-36-24-38(53-42(36)51-27-50-41)37-13-10-33(25-49-37)59-22-20-57(21-23-59)26-30-14-17-58(18-15-30)31-6-8-32(9-7-31)60-19-16-39(61)54-46(60)63/h6-13,24-25,27,29-30H,14-23,26H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t29-/m1/s1
• InChIKey: BZVWLTWOTFFKEP-GDLZYMKVSA-N
• XLogP: 6.79
• TPSA: 181.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.02
LogP ≤ 5	6.79
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 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166521925) is 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cn4)cc23)c1F.

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

The InChIKey is BZVWLTWOTFFKEP-GDLZYMKVSA-N. The full InChI is InChI=1S/C47H53FN12O4/c1-28-34(29(2)52-44(62)43-55-45(64-56-43)47(3,4)5)11-12-35(40(28)48)41-36-24-38(53-42(36)51-27-50-41)37-13-10-33(25-49-37)59-22-20-57(21-23-59)26-30-14-17-58(18-15-30)31-6-8-32(9-7-31)60-19-16-39(61)54-46(60)63/h6-13,24-25,27,29-30H,14-23,26H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t29-/m1/s1.

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

5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 869.02 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166521925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).