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

C46H51FN12O4 — CID 166521967

IUPAC5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)cc1F
InChIInChI=1S/C46H51FN12O4/c1-28(51-43(61)42-54-44(63-55-42)46(2,3)4)34-11-5-30(23-36(34)47)40-35-24-37(52-41(35)50-27-49-40)31-6-12-38(48-25-31)58-21-19-56(20-22-58)26-29-13-16-57(17-14-29)32-7-9-33(10-8-32)59-18-15-39(60)53-45(59)62/h5-12,23-25,27-29H,13-22,26H2,1-4H3,(H,51,61)(H,49,50,52)(H,53,60,62)/t28-/m1/s1
InChIKeyNUHHRIIMBPPBNL-MUUNZHRXSA-N
MW854.99 g/mol
LogP6.48
Rot. Bonds10

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

5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166521967) has the molecular formula C46H51FN12O4 and a molecular weight of 854.99 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166521967
Molecular FormulaC46H51FN12O4
Molecular Weight854.99 g/mol
Exact Mass854.41
IUPAC Name5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)cc1F
InChIInChI=1S/C46H51FN12O4/c1-28(51-43(61)42-54-44(63-55-42)46(2,3)4)34-11-5-30(23-36(34)47)40-35-24-37(52-41(35)50-27-49-40)31-6-12-38(48-25-31)58-21-19-56(20-22-58)26-29-13-16-57(17-14-29)32-7-9-33(10-8-32)59-18-15-39(60)53-45(59)62/h5-12,23-25,27-29H,13-22,26H2,1-4H3,(H,51,61)(H,49,50,52)(H,53,60,62)/t28-/m1/s1
InChIKeyNUHHRIIMBPPBNL-MUUNZHRXSA-N
XLogP6.48
TPSA181.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.99
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166521967) is 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is C[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)cc1F.
What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is NUHHRIIMBPPBNL-MUUNZHRXSA-N. The full InChI is InChI=1S/C46H51FN12O4/c1-28(51-43(61)42-54-44(63-55-42)46(2,3)4)34-11-5-30(23-36(34)47)40-35-24-37(52-41(35)50-27-49-40)31-6-12-38(48-25-31)58-21-19-56(20-22-58)26-29-13-16-57(17-14-29)32-7-9-33(10-8-32)59-18-15-39(60)53-45(59)62/h5-12,23-25,27-29H,13-22,26H2,1-4H3,(H,51,61)(H,49,50,52)(H,53,60,62)/t28-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 854.99 g/mol, XLogP of 6.48, 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-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166521967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).