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

C47H53FN12O4 — CID 166521904

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

3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166521904) has the molecular formula C47H53FN12O4 and a molecular weight of 869.02 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166521904
• Molecular Formula: C47H53FN12O4
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.43
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C[C@@H]5C)nc4)cc23)cc1F
• InChI: InChI=1S/C47H53FN12O4/c1-28-25-57(26-30-14-17-58(18-15-30)33-8-10-34(11-9-33)60-19-16-40(61)54-46(60)63)20-21-59(28)39-13-7-32(24-49-39)38-23-36-41(50-27-51-42(36)53-38)31-6-12-35(37(48)22-31)29(2)52-43(62)44-55-45(56-64-44)47(3,4)5/h6-13,22-24,27-30H,14-21,25-26H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t28-,29+/m0/s1
• InChIKey: DVVCJFXSGHEBGI-URLMMPGGSA-N
• XLogP: 6.87
• 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	6.87
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-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166521904) is 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C[C@@H]5C)nc4)cc23)cc1F.

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

The InChIKey is DVVCJFXSGHEBGI-URLMMPGGSA-N. The full InChI is InChI=1S/C47H53FN12O4/c1-28-25-57(26-30-14-17-58(18-15-30)33-8-10-34(11-9-33)60-19-16-40(61)54-46(60)63)20-21-59(28)39-13-7-32(24-49-39)38-23-36-41(50-27-51-42(36)53-38)31-6-12-35(37(48)22-31)29(2)52-43(62)44-55-45(56-64-44)47(3,4)5/h6-13,22-24,27-30H,14-21,25-26H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t28-,29+/m0/s1.

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

3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 869.02 g/mol, XLogP of 6.87, 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-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166521904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).