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

C49H56N10O4 — CID 163647934

IUPAC3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)ccc1[C@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C49H56N10O4/c1-30-26-36(10-15-39(30)31(2)52-45(61)46-55-47(56-63-46)49(3,4)5)43-40-27-41(53-44(40)51-29-50-43)35-8-6-33(7-9-35)34-18-21-57(22-19-34)28-32-16-23-58(24-17-32)37-11-13-38(14-12-37)59-25-20-42(60)54-48(59)62/h6-15,26-27,29,31-32,34H,16-25,28H2,1-5H3,(H,52,61)(H,50,51,53)(H,54,60,62)/t31-/m0/s1
InChIKeyIJVNPRWGCJCKJW-HKBQPEDESA-N
MW849.05 g/mol
LogP8.31
Rot. Bonds10

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

3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 163647934) has the molecular formula C49H56N10O4 and a molecular weight of 849.05 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID163647934
Molecular FormulaC49H56N10O4
Molecular Weight849.05 g/mol
Exact Mass848.45
IUPAC Name3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)ccc1[C@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C49H56N10O4/c1-30-26-36(10-15-39(30)31(2)52-45(61)46-55-47(56-63-46)49(3,4)5)43-40-27-41(53-44(40)51-29-50-43)35-8-6-33(7-9-35)34-18-21-57(22-19-34)28-32-16-23-58(24-17-32)37-11-13-38(14-12-37)59-25-20-42(60)54-48(59)62/h6-15,26-27,29,31-32,34H,16-25,28H2,1-5H3,(H,52,61)(H,50,51,53)(H,54,60,62)/t31-/m0/s1
InChIKeyIJVNPRWGCJCKJW-HKBQPEDESA-N
XLogP8.31
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.05
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 163647934) is 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)ccc1[C@H](C)NC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IJVNPRWGCJCKJW-HKBQPEDESA-N. The full InChI is InChI=1S/C49H56N10O4/c1-30-26-36(10-15-39(30)31(2)52-45(61)46-55-47(56-63-46)49(3,4)5)43-40-27-41(53-44(40)51-29-50-43)35-8-6-33(7-9-35)34-18-21-57(22-19-34)28-32-16-23-58(24-17-32)37-11-13-38(14-12-37)59-25-20-42(60)54-48(59)62/h6-15,26-27,29,31-32,34H,16-25,28H2,1-5H3,(H,52,61)(H,50,51,53)(H,54,60,62)/t31-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 849.05 g/mol, XLogP of 8.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 163647934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).