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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

C47H53FN12O5 — CID 166521854

IUPAC5-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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1cc(F)c(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cn4)cc23)cc1CO
InChIInChI=1S/C47H53FN12O5/c1-28(52-44(63)43-55-45(65-56-43)47(2,3)4)34-22-37(48)35(21-30(34)26-61)41-36-23-39(53-42(36)51-27-50-41)38-10-9-33(24-49-38)59-19-17-57(18-20-59)25-29-11-14-58(15-12-29)31-5-7-32(8-6-31)60-16-13-40(62)54-46(60)64/h5-10,21-24,27-29,61H,11-20,25-26H2,1-4H3,(H,52,63)(H,50,51,53)(H,54,62,64)/t28-/m1/s1
InChIKeyWAFRZGABWSGYCZ-MUUNZHRXSA-N
MW885.02 g/mol
LogP5.97
Rot. Bonds11

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]-5-fluoro-2-(hydroxymethyl)phenyl]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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166521854) has the molecular formula C47H53FN12O5 and a molecular weight of 885.02 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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166521854
Molecular FormulaC47H53FN12O5
Molecular Weight885.02 g/mol
Exact Mass884.42
IUPAC Name5-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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1cc(F)c(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cn4)cc23)cc1CO
InChIInChI=1S/C47H53FN12O5/c1-28(52-44(63)43-55-45(65-56-43)47(2,3)4)34-22-37(48)35(21-30(34)26-61)41-36-23-39(53-42(36)51-27-50-41)38-10-9-33(24-49-38)59-19-17-57(18-20-59)25-29-11-14-58(15-12-29)31-5-7-32(8-6-31)60-16-13-40(62)54-46(60)64/h5-10,21-24,27-29,61H,11-20,25-26H2,1-4H3,(H,52,63)(H,50,51,53)(H,54,62,64)/t28-/m1/s1
InChIKeyWAFRZGABWSGYCZ-MUUNZHRXSA-N
XLogP5.97
TPSA201.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.02
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]-5-fluoro-2-(hydroxymethyl)phenyl]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-[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]-5-fluoro-2-(hydroxymethyl)phenyl]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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166521854) 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]-5-fluoro-2-(hydroxymethyl)phenyl]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]-5-fluoro-2-(hydroxymethyl)phenyl]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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is C[C@@H](NC(=O)c1noc(C(C)(C)C)n1)c1cc(F)c(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cn4)cc23)cc1CO.
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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is WAFRZGABWSGYCZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C47H53FN12O5/c1-28(52-44(63)43-55-45(65-56-43)47(2,3)4)34-22-37(48)35(21-30(34)26-61)41-36-23-39(53-42(36)51-27-50-41)38-10-9-33(24-49-38)59-19-17-57(18-20-59)25-29-11-14-58(15-12-29)31-5-7-32(8-6-31)60-16-13-40(62)54-46(60)64/h5-10,21-24,27-29,61H,11-20,25-26H2,1-4H3,(H,52,63)(H,50,51,53)(H,54,62,64)/t28-/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]-5-fluoro-2-(hydroxymethyl)phenyl]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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 885.02 g/mol, XLogP of 5.97, 11 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-[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]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166521854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).