1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine

C30H36BIN6O2 — CID 159186486

IUPAC1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine
SMILESIc1cccnc1N1CCNCC1.OB(O)c1ccccc1.c1ccc(-c2cccnc2N2CCNCC2)cc1
InChIInChI=1S/C15H17N3.C9H12IN3.C6H7BO2/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/h1-8,16H,9-12H2;1-3,11H,4-7H2;1-5,8-9H
InChIKeyKNOAFYSFPWGVCN-UHFFFAOYSA-N
MW650.37 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine

1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine (PubChem CID 159186486) has the molecular formula C30H36BIN6O2 and a molecular weight of 650.37 g/mol. Its IUPAC name is 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine
PubChem CID159186486
Molecular FormulaC30H36BIN6O2
Molecular Weight650.37 g/mol
Exact Mass650.20
IUPAC Name1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine
SMILESIc1cccnc1N1CCNCC1.OB(O)c1ccccc1.c1ccc(-c2cccnc2N2CCNCC2)cc1
InChIInChI=1S/C15H17N3.C9H12IN3.C6H7BO2/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/h1-8,16H,9-12H2;1-3,11H,4-7H2;1-5,8-9H
InChIKeyKNOAFYSFPWGVCN-UHFFFAOYSA-N
XLogP2.62
TPSA96.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.37
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine with MolForge

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
(6aR)-4-benzyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265620
2-{4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine
CID 11567620
N-(4-(4-(2-fluorophenyl)piperazin-1-yl)butyl)-5-phenylpyridin-2-amine
CID 11668565
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-pyridin-2-yl-piperazine
CID 21186138
Cyclohexyl-{4-[1-(4-methylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 25020308
Cyclohexyl-{4-[1-(4-isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899899
Cyclohexyl-{4-[1-((cis-3,5-dimethylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899903
Cyclohexyl-{4-[1-(4-cyclopropylmethylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46900066
Cyclohexyl-{4-[1-(4-cyclopropylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46900067
1-Piperazin-1-yl-3-pyridin-4-yl[2,6]naphthyridine
CID 46901862

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine (CID 159186486) is 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine is Ic1cccnc1N1CCNCC1.OB(O)c1ccccc1.c1ccc(-c2cccnc2N2CCNCC2)cc1.
What is the InChIKey of 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine?
The InChIKey is KNOAFYSFPWGVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3.C9H12IN3.C6H7BO2/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/h1-8,16H,9-12H2;1-3,11H,4-7H2;1-5,8-9H.
What are the key properties of 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine?
1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine has a molecular weight of 650.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-2-pyridinyl)piperazine;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine is sourced from PubChem (CID 159186486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).