tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate

C28H37N7O4 — CID 162725233

IUPACtert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCc1cc(-c2ncncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CNC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C28H37N7O4/c1-18-14-19(8-9-20(18)15-30-23(36)24-32-25(33-39-24)27(2,3)4)22-21(16-29-17-31-22)34-10-12-35(13-11-34)26(37)38-28(5,6)7/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,30,36)
InChIKeyJPUOPZAVXRZHLO-UHFFFAOYSA-N
MW535.65 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 162725233) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID162725233
Molecular FormulaC28H37N7O4
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Nametert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCc1cc(-c2ncncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CNC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C28H37N7O4/c1-18-14-19(8-9-20(18)15-30-23(36)24-32-25(33-39-24)27(2,3)4)22-21(16-29-17-31-22)34-10-12-35(13-11-34)26(37)38-28(5,6)7/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,30,36)
InChIKeyJPUOPZAVXRZHLO-UHFFFAOYSA-N
XLogP4.12
TPSA126.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidine-1-carboxylate
CID 166492347
tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 162725315
tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
CID 162725298
1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
CID 162725118
3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
CID 176883681
5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725093
3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249798
2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid
CID 175499780
3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 163758667
3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 170007653
3-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 155288155
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate (CID 162725233) is tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate is Cc1cc(-c2ncncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CNC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is JPUOPZAVXRZHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-18-14-19(8-9-20(18)15-30-23(36)24-32-25(33-39-24)27(2,3)4)22-21(16-29-17-31-22)34-10-12-35(13-11-34)26(37)38-28(5,6)7/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,30,36).
What are the key properties of tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).