2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine

C51H75BrN6O2 — CID 159314189

IUPAC2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc(N3CCNCC3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H33N3.C19H24BrN.C9H18N2O2/c1-22(2,3)18-14-17(15-19(16-18)23(4,5)6)20-8-7-9-21(25-20)26-12-10-24-11-13-26;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-9,14-16,24H,10-13H2,1-6H3;7-12H,1-6H3;10H,4-7H2,1-3H3
InChIKeyLCXVLJKTHUHCNO-UHFFFAOYSA-N
MW884.10 g/mol
LogP11.69
Rot. Bonds3

About 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine

2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine (PubChem CID 159314189) has the molecular formula C51H75BrN6O2 and a molecular weight of 884.10 g/mol. Its IUPAC name is 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine
PubChem CID159314189
Molecular FormulaC51H75BrN6O2
Molecular Weight884.10 g/mol
Exact Mass882.51
IUPAC Name2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc(N3CCNCC3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H33N3.C19H24BrN.C9H18N2O2/c1-22(2,3)18-14-17(15-19(16-18)23(4,5)6)20-8-7-9-21(25-20)26-12-10-24-11-13-26;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-9,14-16,24H,10-13H2,1-6H3;7-12H,1-6H3;10H,4-7H2,1-3H3
InChIKeyLCXVLJKTHUHCNO-UHFFFAOYSA-N
XLogP11.69
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.10
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (R)-1-(3-((S)-2-(4-methyl-6-(7-phenyl-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)pyrimidin-2-ylamino)propyl)phenyl)ethylcarbamate
CID 11664239
tert-Butyl 4-[4-bromo-2'-(cyclohexylamino)-2,4'-bipyridin-6-yl]piperazine-1-carboxylate
CID 46902010
4-[3-(5-Bromo-2-cyclohexylamino-pyridin-4-yl)-[2,6]naphthyridin-1-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 67026532
4-(4-Bromomethyl-2'-cyclohexylamino-[2,4']bipyridinyl-6-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67084024
Ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
CID 67961628
Tert-butyl 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 68331170
tert-butyl N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-3-yl]carbamate
CID 68331290
Tert-butyl 4-[6-(3,5-di-tert-butylphenyl)pyridin-2-yl]piperazine-1-carboxylate
CID 69051191
Tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
CID 87280309
Tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate
CID 89494470
tert-butyl N-[(2S)-1-[[5-bromo-6-[2-[4-[[4-[2-[3-bromo-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 141508913
Tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 143907923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine?
The IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine (CID 159314189) is 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine?
The canonical SMILES for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine is CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc(N3CCNCC3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine?
The InChIKey is LCXVLJKTHUHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3.C19H24BrN.C9H18N2O2/c1-22(2,3)18-14-17(15-19(16-18)23(4,5)6)20-8-7-9-21(25-20)26-12-10-24-11-13-26;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h7-9,14-16,24H,10-13H2,1-6H3;7-12H,1-6H3;10H,4-7H2,1-3H3.
What are the key properties of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine?
2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine has a molecular weight of 884.10 g/mol, XLogP of 11.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;tert-butyl piperazine-1-carboxylate;1-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 159314189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).