6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C38H36BCl3N12O2 — CID 158299268

IUPAC6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESCc1cnc(-c2ccc(Cl)cc2)nc1NCCNc1ccc(C#N)cn1.Cc1cnc(Cl)nc1NCCNc1ccc(C#N)cn1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN6.C13H13ClN6.C6H6BClO2/c1-13-11-25-19(15-3-5-16(20)6-4-15)26-18(13)23-9-8-22-17-7-2-14(10-21)12-24-17;1-9-7-19-13(14)20-12(9)17-5-4-16-11-3-2-10(6-15)8-18-11;8-6-3-1-5(2-4-6)7(9)10/h2-7,11-12H,8-9H2,1H3,(H,22,24)(H,23,25,26);2-3,7-8H,4-5H2,1H3,(H,16,18)(H,17,19,20);1-4,9-10H
InChIKeyGMHMEQNHRPDKOA-UHFFFAOYSA-N
MW809.96 g/mol
LogP6.14
Rot. Bonds12

About 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 158299268) has the molecular formula C38H36BCl3N12O2 and a molecular weight of 809.96 g/mol. Its IUPAC name is 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID158299268
Molecular FormulaC38H36BCl3N12O2
Molecular Weight809.96 g/mol
Exact Mass808.22
IUPAC Name6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESCc1cnc(-c2ccc(Cl)cc2)nc1NCCNc1ccc(C#N)cn1.Cc1cnc(Cl)nc1NCCNc1ccc(C#N)cn1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN6.C13H13ClN6.C6H6BClO2/c1-13-11-25-19(15-3-5-16(20)6-4-15)26-18(13)23-9-8-22-17-7-2-14(10-21)12-24-17;1-9-7-19-13(14)20-12(9)17-5-4-16-11-3-2-10(6-15)8-18-11;8-6-3-1-5(2-4-6)7(9)10/h2-7,11-12H,8-9H2,1H3,(H,22,24)(H,23,25,26);2-3,7-8H,4-5H2,1H3,(H,16,18)(H,17,19,20);1-4,9-10H
InChIKeyGMHMEQNHRPDKOA-UHFFFAOYSA-N
XLogP6.14
TPSA213.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500809.96
LogP ≤ 56.14
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 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine
CID 71602646
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile
CID 71602647
4-chloro-6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 157352659
4-chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 158771358
6-(6-chloro-2-pyridinyl)-4-N-(2-fluoro-4-pyridinyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-4-N-(5-fluoro-3-pyridinyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5-[[4-(6-chloro-2-pyridinyl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]pyridine-3-carbonitrile;4-N-(2,2-dimethylpropyl)-2-N-(6-fluoro-3-pyridinyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;6-(2-fluorophenyl)-4-N-(6-fluoro-3-pyridinyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-N-propan-2-yl-4-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 159814563
6-[2-[[2-(2-Chlorophenyl)-5,6-dimethylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[3-[[2-(2,4-dichlorophenyl)-5,6-dimethylpyrimidin-4-yl]amino]propylamino]pyridine-3-carbonitrile;6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[[6-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 160743912
4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane
CID 160790313
6-(6-chloro-2-pyridinyl)-4-N-(2,2-dimethylpropyl)-2-N-(2-fluoro-4-pyridinyl)-1,3,5-triazine-2,4-diamine;6-(2-fluorophenyl)-4-N-(2-fluoro-4-pyridinyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-(2-fluorophenyl)-4-N-(5-fluoro-3-pyridinyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(2-fluorophenyl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;6-(2-fluorophenyl)-2-N-propan-2-yl-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine;6-(2-fluorophenyl)-2-N-propan-2-yl-4-N-[5-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 161224804
4-chloro-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 162156544
N-[(4-chlorophenyl)methyl]-2,6-dipyridin-3-ylpyrimidin-4-amine
CID 4101324
N-[(4-chlorophenyl)methyl]-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 4581418
6-[2-[[6-Cyclohexyl-2-(2,4-dichlorophenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 10127794

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 158299268) is 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is Cc1cnc(-c2ccc(Cl)cc2)nc1NCCNc1ccc(C#N)cn1.Cc1cnc(Cl)nc1NCCNc1ccc(C#N)cn1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is GMHMEQNHRPDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6.C13H13ClN6.C6H6BClO2/c1-13-11-25-19(15-3-5-16(20)6-4-15)26-18(13)23-9-8-22-17-7-2-14(10-21)12-24-17;1-9-7-19-13(14)20-12(9)17-5-4-16-11-3-2-10(6-15)8-18-11;8-6-3-1-5(2-4-6)7(9)10/h2-7,11-12H,8-9H2,1H3,(H,22,24)(H,23,25,26);2-3,7-8H,4-5H2,1H3,(H,16,18)(H,17,19,20);1-4,9-10H.
What are the key properties of 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 809.96 g/mol, XLogP of 6.14, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 158299268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).