(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile

C44H36BCl3N12O2 — CID 158296046

IUPAC(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)nc1.N#Cc1ccc(NCCNc2nc(Cl)nc3ccccc23)nc1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN6.C16H13ClN6.C6H6BClO2/c23-17-8-6-16(7-9-17)21-28-19-4-2-1-3-18(19)22(29-21)26-12-11-25-20-10-5-15(13-24)14-27-20;17-16-22-13-4-2-1-3-12(13)15(23-16)20-8-7-19-14-6-5-11(9-18)10-21-14;8-6-3-1-5(2-4-6)7(9)10/h1-10,14H,11-12H2,(H,25,27)(H,26,28,29);1-6,10H,7-8H2,(H,19,21)(H,20,22,23);1-4,9-10H
InChIKeyGLXNBOOJDZUGCO-UHFFFAOYSA-N
MW882.03 g/mol
LogP7.83
Rot. Bonds12

About (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile

(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 158296046) has the molecular formula C44H36BCl3N12O2 and a molecular weight of 882.03 g/mol. Its IUPAC name is (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile
PubChem CID158296046
Molecular FormulaC44H36BCl3N12O2
Molecular Weight882.03 g/mol
Exact Mass880.22
IUPAC Name(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)nc1.N#Cc1ccc(NCCNc2nc(Cl)nc3ccccc23)nc1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN6.C16H13ClN6.C6H6BClO2/c23-17-8-6-16(7-9-17)21-28-19-4-2-1-3-18(19)22(29-21)26-12-11-25-20-10-5-15(13-24)14-27-20;17-16-22-13-4-2-1-3-12(13)15(23-16)20-8-7-19-14-6-5-11(9-18)10-21-14;8-6-3-1-5(2-4-6)7(9)10/h1-10,14H,11-12H2,(H,25,27)(H,26,28,29);1-6,10H,7-8H2,(H,19,21)(H,20,22,23);1-4,9-10H
InChIKeyGLXNBOOJDZUGCO-UHFFFAOYSA-N
XLogP7.83
TPSA213.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500882.03
LogP ≤ 57.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
CID 70682872
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 70684940
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine
CID 70684941
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]propane-1,3-diamine
CID 70684942
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 70689190
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]butane-1,4-diamine
CID 70693382
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine
CID 70697504
N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 71736117
N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
CID 71736286
N-(7-chloro-4-quinolyl)-N'-[4-(1-piperidyl)pyrimidin-2-yl]propane-1,3-diamine
CID 76328769
2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-N-phenylpyrimidine-2,4-diamine
CID 117826053
2-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-N-phenylpyrimidine-2,4-diamine
CID 117827308

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile (CID 158296046) is (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)nc1.N#Cc1ccc(NCCNc2nc(Cl)nc3ccccc23)nc1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is GLXNBOOJDZUGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6.C16H13ClN6.C6H6BClO2/c23-17-8-6-16(7-9-17)21-28-19-4-2-1-3-18(19)22(29-21)26-12-11-25-20-10-5-15(13-24)14-27-20;17-16-22-13-4-2-1-3-12(13)15(23-16)20-8-7-19-14-6-5-11(9-18)10-21-14;8-6-3-1-5(2-4-6)7(9)10/h1-10,14H,11-12H2,(H,25,27)(H,26,28,29);1-6,10H,7-8H2,(H,19,21)(H,20,22,23);1-4,9-10H.
What are the key properties of (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile?
(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 882.03 g/mol, XLogP of 7.83, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 158296046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).