1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C26H40BBrN6O2 — CID 161073109

IUPAC1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H26BN3O2.C10H14BrN3/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10/h6-7,12H,8-11H2,1-5H3;2-3,8H,4-7H2,1H3
InChIKeyUEXLNZOKXVMLCB-UHFFFAOYSA-N
MW559.36 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 161073109) has the molecular formula C26H40BBrN6O2 and a molecular weight of 559.36 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID161073109
Molecular FormulaC26H40BBrN6O2
Molecular Weight559.36 g/mol
Exact Mass558.25
IUPAC Name1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H26BN3O2.C10H14BrN3/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10/h6-7,12H,8-11H2,1-5H3;2-3,8H,4-7H2,1H3
InChIKeyUEXLNZOKXVMLCB-UHFFFAOYSA-N
XLogP2.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 2769537
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
CID 2769618
1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine
CID 16414210
1-(Phenylmethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 44755167
1-(1-Methylethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 91798600
1-[(4-Fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 151310522
3-(5-Bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid
CID 159275409
5-Bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine;3-(trifluoromethyl)pyridin-2-amine
CID 161833786
1-[(5-Fluoro-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 162493047
1-(2-Fluoroethyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 168252308
1-(5-Bromo-2-pyridinyl)-4-pyridin-2-ylpiperazine
CID 60964570
4-(5-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)morpholine
CID 170854727

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 161073109) is 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is UEXLNZOKXVMLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O2.C10H14BrN3/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10/h6-7,12H,8-11H2,1-5H3;2-3,8H,4-7H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 559.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-methylpiperazine;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 161073109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).