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

C48H54FN11O4 — CID 163460660

IUPAC5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C48H54FN11O4/c1-29-24-37(39(49)25-36(29)30(2)52-45(62)44-55-46(64-56-44)48(3,4)5)42-38-26-40(53-43(38)51-28-50-42)32-6-8-33(9-7-32)59-22-20-57(21-23-59)27-31-14-17-58(18-15-31)34-10-12-35(13-11-34)60-19-16-41(61)54-47(60)63/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t30-/m1/s1
InChIKeyBOGMSHJWWXJSIK-SSEXGKCCSA-N
MW868.03 g/mol
LogP7.40
Rot. Bonds10

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

5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 163460660) has the molecular formula C48H54FN11O4 and a molecular weight of 868.03 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID163460660
Molecular FormulaC48H54FN11O4
Molecular Weight868.03 g/mol
Exact Mass867.43
IUPAC Name5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C48H54FN11O4/c1-29-24-37(39(49)25-36(29)30(2)52-45(62)44-55-46(64-56-44)48(3,4)5)42-38-26-40(53-43(38)51-28-50-42)32-6-8-33(9-7-32)59-22-20-57(21-23-59)27-31-14-17-58(18-15-31)34-10-12-35(13-11-34)60-19-16-41(61)54-47(60)63/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t30-/m1/s1
InChIKeyBOGMSHJWWXJSIK-SSEXGKCCSA-N
XLogP7.40
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.03
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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

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Related Compounds

CID 121249686
CID 121249686
CID 121249741
CID 121249741
CID 121249799
CID 121249799
CID 121249805
CID 121249805
CID 121249811
CID 121249811
CID 121249969
CID 121249969
CID 121250033
CID 121250033
CID 166521972
CID 166521972
CID 169081326
CID 169081326
CID 178296241
CID 178296241
CID 169081268
CID 169081268
CID 169081270
CID 169081270

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 163460660) is 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BOGMSHJWWXJSIK-SSEXGKCCSA-N. The full InChI is InChI=1S/C48H54FN11O4/c1-29-24-37(39(49)25-36(29)30(2)52-45(62)44-55-46(64-56-44)48(3,4)5)42-38-26-40(53-43(38)51-28-50-42)32-6-8-33(9-7-32)59-22-20-57(21-23-59)27-31-14-17-58(18-15-31)34-10-12-35(13-11-34)60-19-16-41(61)54-47(60)63/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,61,63)/t30-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 868.03 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 163460660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).