dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

C103H100BCl5Cs2N12O5P4Pd — CID 159429016

IUPACdicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESC[C@@H]1CN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1.C[C@@H]1CN(c2nnc(Cl)c(N)n2)C[C@H](C)N1.O=CO[O-].OB(O)c1cccc(Cl)c1Cl.[Cs+].[Cs+].[H-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H18Cl2N6.C9H15ClN6.C6H5BCl2O2.CH2O3.2Cs.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-23(7-9(2)19-8)15-20-14(18)13(21-22-15)10-4-3-5-11(16)12(10)17;1-5-3-16(4-6(2)12-5)9-13-8(11)7(10)14-15-9;8-5-3-1-2-4(6(5)9)7(10)11;2-1-4-3;;;;/h4*1-15H;3-5,8-9,19H,6-7H2,1-2H3,(H2,18,20,22);5-6,12H,3-4H2,1-2H3,(H2,11,13,15);1-3,10-11H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/t;;;;8-,9+;5-,6+;;;;;;
InChIKeyVGSXKDYKYQBYNE-JLWOWZOCSA-M
MW2270.21 g/mol
LogP9.91
Rot. Bonds17

About dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 159429016) has the molecular formula C103H100BCl5Cs2N12O5P4Pd and a molecular weight of 2270.21 g/mol. Its IUPAC name is dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID159429016
Molecular FormulaC103H100BCl5Cs2N12O5P4Pd
Molecular Weight2270.21 g/mol
Exact Mass2266.26
IUPAC Namedicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESC[C@@H]1CN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1.C[C@@H]1CN(c2nnc(Cl)c(N)n2)C[C@H](C)N1.O=CO[O-].OB(O)c1cccc(Cl)c1Cl.[Cs+].[Cs+].[H-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H18Cl2N6.C9H15ClN6.C6H5BCl2O2.CH2O3.2Cs.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-23(7-9(2)19-8)15-20-14(18)13(21-22-15)10-4-3-5-11(16)12(10)17;1-5-3-16(4-6(2)12-5)9-13-8(11)7(10)14-15-9;8-5-3-1-2-4(6(5)9)7(10)11;2-1-4-3;;;;/h4*1-15H;3-5,8-9,19H,6-7H2,1-2H3,(H2,18,20,22);5-6,12H,3-4H2,1-2H3,(H2,11,13,15);1-3,10-11H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/t;;;;8-,9+;5-,6+;;;;;;
InChIKeyVGSXKDYKYQBYNE-JLWOWZOCSA-M
XLogP9.91
TPSA249.74 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.21
LogP ≤ 59.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 159531165
dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 158685091
6-(2,3-dichlorophenyl)-3-(4,4-dimethylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 160542934
6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride
CID 126643423
3-bromo-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazin-2-amine;3-(2,3-dichlorophenyl)-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrazin-2-amine
CID 157262934
(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 118190245
3-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2-(hydroxymethyl)piperazin-1-yl]propane-1,2-diol
CID 123597264
(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol
CID 118166204
1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol
CID 118166275
2-[3-amino-6-(2,3-dichlorophenyl)-5-methoxypyrazin-2-yl]ethyl formate
CID 174964933
cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid
CID 73437652
(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 118166329

Frequently Asked Questions

What is the IUPAC name of dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 159429016) is dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is C[C@@H]1CN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1.C[C@@H]1CN(c2nnc(Cl)c(N)n2)C[C@H](C)N1.O=CO[O-].OB(O)c1cccc(Cl)c1Cl.[Cs+].[Cs+].[H-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is VGSXKDYKYQBYNE-JLWOWZOCSA-M. The full InChI is InChI=1S/4C18H15P.C15H18Cl2N6.C9H15ClN6.C6H5BCl2O2.CH2O3.2Cs.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-23(7-9(2)19-8)15-20-14(18)13(21-22-15)10-4-3-5-11(16)12(10)17;1-5-3-16(4-6(2)12-5)9-13-8(11)7(10)14-15-9;8-5-3-1-2-4(6(5)9)7(10)11;2-1-4-3;;;;/h4*1-15H;3-5,8-9,19H,6-7H2,1-2H3,(H2,18,20,22);5-6,12H,3-4H2,1-2H3,(H2,11,13,15);1-3,10-11H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/t;;;;8-,9+;5-,6+;;;;;;.
What are the key properties of dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2270.21 g/mol, XLogP of 9.91, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;(2,3-dichlorophenyl)boronic acid;6-(2,3-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159429016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).