tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C61H73BBrN15O6 — CID 162091617

IUPACtert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.[C-]#[N+]c1ccc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.[C-]#[N+]c1ccc(-c2cncc(N3CCNCC3)c2)cn1.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H23N5O2.C15H15N5.C14H20BrN3O2.C12H15BN2O2/c1-20(2,3)27-19(26)25-9-7-24(8-10-25)17-11-16(12-22-14-17)15-5-6-18(21-4)23-13-15;1-16-15-3-2-12(10-19-15)13-8-14(11-18-9-13)20-6-4-17-5-7-20;1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12;1-11(2)12(3,4)17-13(16-11)9-6-7-10(14-5)15-8-9/h5-6,11-14H,7-10H2,1-3H3;2-3,8-11,17H,4-7H2;8-10H,4-7H2,1-3H3;6-8H,1-4H3
InChIKeyZDRORUDDQWUCHY-UHFFFAOYSA-N
MW1203.07 g/mol
LogP10.69
Rot. Bonds6

About tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 162091617) has the molecular formula C61H73BBrN15O6 and a molecular weight of 1203.07 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID162091617
Molecular FormulaC61H73BBrN15O6
Molecular Weight1203.07 g/mol
Exact Mass1201.51
IUPAC Nametert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.[C-]#[N+]c1ccc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.[C-]#[N+]c1ccc(-c2cncc(N3CCNCC3)c2)cn1.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H23N5O2.C15H15N5.C14H20BrN3O2.C12H15BN2O2/c1-20(2,3)27-19(26)25-9-7-24(8-10-25)17-11-16(12-22-14-17)15-5-6-18(21-4)23-13-15;1-16-15-3-2-12(10-19-15)13-8-14(11-18-9-13)20-6-4-17-5-7-20;1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12;1-11(2)12(3,4)17-13(16-11)9-6-7-10(14-5)15-8-9/h5-6,11-14H,7-10H2,1-3H3;2-3,8-11,17H,4-7H2;8-10H,4-7H2,1-3H3;6-8H,1-4H3
InChIKeyZDRORUDDQWUCHY-UHFFFAOYSA-N
XLogP10.69
TPSA189.71 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.07
LogP ≤ 510.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

3-bromo-4-(trifluoromethyl)pyridine;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-[4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;6-[4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-[4-(trifluoromethyl)-3-pyridinyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 158548142
4-[3-(5-Bromo-2-cyclohexylamino-pyridin-4-yl)-[2,6]naphthyridin-1-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 67026532
tert-butyl N-[4-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89689275
(6-amino-3-pyridinyl)boronic acid;[6-(benzhydrylideneamino)-3-pyridinyl]boronic acid;5-bromopyridin-2-amine;N-(5-bromo-2-pyridinyl)-1,1-diphenylmethanimine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157189322
12-Bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 157317830
4-(5-bromo-3-pyridinyl)morpholine;3,5-dibromopyridine;morpholine;6-(5-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157370656
6-(6-bromopyrazin-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(5-bromo-3-pyridinyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;6-[5-(4-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157392379
5-bromo-2-iodopyridine;5-bromo-N-piperidin-4-yl-N-pyridin-3-ylpyridin-2-amine;tert-butyl 4-(pyridin-3-ylamino)piperidine-1-carboxylate;cyclohexanamine;3-iodopyridine;methane;hydrochloride
CID 157439996
Tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate;2,5-dibromopyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157565272
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951
zinc;5-(aminomethyl)-3-phenylpyrazin-2-amine;5-amino-6-phenylpyrazine-2-carbonitrile;5-bromo-3-phenylpyrazin-2-amine;tert-butyl N-[(5-amino-6-phenylpyrazin-2-yl)methyl]carbamate;3,5-dibromopyrazin-2-amine;methane;phenylboronic acid;dicyanide
CID 157789437
tert-butyl N-[4-(2-amino-4-pyridinyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-(4-bromo-2-pyridinyl)-N-methylcarbamate
CID 157811058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 162091617) is tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)OC(=O)N1CCN(c2cncc(Br)c2)CC1.[C-]#[N+]c1ccc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.[C-]#[N+]c1ccc(-c2cncc(N3CCNCC3)c2)cn1.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is ZDRORUDDQWUCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C15H15N5.C14H20BrN3O2.C12H15BN2O2/c1-20(2,3)27-19(26)25-9-7-24(8-10-25)17-11-16(12-22-14-17)15-5-6-18(21-4)23-13-15;1-16-15-3-2-12(10-19-15)13-8-14(11-18-9-13)20-6-4-17-5-7-20;1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12;1-11(2)12(3,4)17-13(16-11)9-6-7-10(14-5)15-8-9/h5-6,11-14H,7-10H2,1-3H3;2-3,8-11,17H,4-7H2;8-10H,4-7H2,1-3H3;6-8H,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1203.07 g/mol, XLogP of 10.69, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine-1-carboxylate;1-[5-(6-isocyano-3-pyridinyl)-3-pyridinyl]piperazine;2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 162091617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).