5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide

C47H53FN12O4 — CID 166521962

IUPAC5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide
SMILESC[C@@H]1CN(CC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CCN1c1ccc(-c2cc3c(-c4ccc([C@@H](C)NC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ncnc3[nH]2)cn1
InChIInChI=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)52-44(62)43-55-45(64-56-43)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-/m1/s1
InChIKeyZJTLQTQBKYFMLL-FQLXRVMXSA-N
MW869.02 g/mol
LogP6.87
Rot. Bonds10

About 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide

5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide (PubChem CID 166521962) 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-[6-[(2R)-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-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide
PubChem CID166521962
Molecular FormulaC47H53FN12O4
Molecular Weight869.02 g/mol
Exact Mass868.43
IUPAC Name5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide
SMILESC[C@@H]1CN(CC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CCN1c1ccc(-c2cc3c(-c4ccc([C@@H](C)NC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ncnc3[nH]2)cn1
InChIInChI=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)52-44(62)43-55-45(64-56-43)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-/m1/s1
InChIKeyZJTLQTQBKYFMLL-FQLXRVMXSA-N
XLogP6.87
TPSA181.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.02
LogP ≤ 56.87
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-[(2R)-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-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-[(2R)-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-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide (CID 166521962) is 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide is C[C@@H]1CN(CC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CCN1c1ccc(-c2cc3c(-c4ccc([C@@H](C)NC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ncnc3[nH]2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide?
The InChIKey is ZJTLQTQBKYFMLL-FQLXRVMXSA-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)52-44(62)43-55-45(64-56-43)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-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide?
5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-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 5-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2R)-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-3-carboxamide is sourced from PubChem (CID 166521962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).