3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine

C43H61BBr2ClN9O2 — CID 160655435

IUPAC3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine
SMILESBrc1cccnc1N1CCNCC1.C1CNCCN1.CC.CC.Clc1ncccc1Br.OB(O)c1ccccc1.c1ccc(-c2cccnc2N2CCNCC2)cc1
InChIInChI=1S/C15H17N3.C9H12BrN3.C6H7BO2.C5H3BrClN.C4H10N2.2C2H6/c1-2-5-13(6-3-1)14-7-4-8-17-15(14)18-11-9-16-10-12-18;10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;1-2-6-4-3-5-1;2*1-2/h1-8,16H,9-12H2;1-3,11H,4-7H2;1-5,8-9H;1-3H;5-6H,1-4H2;2*1-2H3
InChIKeyRKZCTKMTFOPRGW-UHFFFAOYSA-N
MW942.09 g/mol
LogP6.51
Rot. Bonds4

About 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine

3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine (PubChem CID 160655435) has the molecular formula C43H61BBr2ClN9O2 and a molecular weight of 942.09 g/mol. Its IUPAC name is 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine.

Molecular Properties

Compound Name3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine
PubChem CID160655435
Molecular FormulaC43H61BBr2ClN9O2
Molecular Weight942.09 g/mol
Exact Mass939.31
IUPAC Name3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine
SMILESBrc1cccnc1N1CCNCC1.C1CNCCN1.CC.CC.Clc1ncccc1Br.OB(O)c1ccccc1.c1ccc(-c2cccnc2N2CCNCC2)cc1
InChIInChI=1S/C15H17N3.C9H12BrN3.C6H7BO2.C5H3BrClN.C4H10N2.2C2H6/c1-2-5-13(6-3-1)14-7-4-8-17-15(14)18-11-9-16-10-12-18;10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;1-2-6-4-3-5-1;2*1-2/h1-8,16H,9-12H2;1-3,11H,4-7H2;1-5,8-9H;1-3H;5-6H,1-4H2;2*1-2H3
InChIKeyRKZCTKMTFOPRGW-UHFFFAOYSA-N
XLogP6.51
TPSA133.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.09
LogP ≤ 56.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 158717857
3-Bromo-5-(3-methyl-4-pyridinyl)pyridin-2-amine;4-chloro-3-methylpyridine;5-(3-methyl-4-pyridinyl)pyridin-2-amine;5-(3-methyl-4-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 158471790
N-[2-(4-bromophenyl)ethyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide;N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-[(E)-2-phenylethenyl]piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(2-phenylpropyl)piperazine-1-carboxamide
CID 158760097
1-(Bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine
CID 159032248
(6-Amino-3-pyridinyl)boronic acid;1-(3-bromo-5-chlorophenyl)-4-methylpiperazine;5-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 159111213
(6-Amino-3-pyridinyl)boronic acid;1-(3-bromophenyl)-4-methylpiperazine;5-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 159174629
1-(3-Iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine
CID 159186486
2-Bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid
CID 159213447
6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
CID 159269058
4-(3-bromo-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;N-(4-butylphenyl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-3-methylpiperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-3-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 159376904
CID 159391165
CID 159391165
6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
CID 159516606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine?
The IUPAC name of 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine (CID 160655435) is 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine.
What is the SMILES notation for 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine?
The canonical SMILES for 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine is Brc1cccnc1N1CCNCC1.C1CNCCN1.CC.CC.Clc1ncccc1Br.OB(O)c1ccccc1.c1ccc(-c2cccnc2N2CCNCC2)cc1.
What is the InChIKey of 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine?
The InChIKey is RKZCTKMTFOPRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3.C9H12BrN3.C6H7BO2.C5H3BrClN.C4H10N2.2C2H6/c1-2-5-13(6-3-1)14-7-4-8-17-15(14)18-11-9-16-10-12-18;10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;1-2-6-4-3-5-1;2*1-2/h1-8,16H,9-12H2;1-3,11H,4-7H2;1-5,8-9H;1-3H;5-6H,1-4H2;2*1-2H3.
What are the key properties of 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine?
3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine has a molecular weight of 942.09 g/mol, XLogP of 6.51, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine is sourced from PubChem (CID 160655435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).