N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)

C118H104BBrCl2N12O10P4Pd — CID 158597059

IUPACN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)
SMILESCC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.OB(O)c1ccc(Cl)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21ClN6O4.4C18H15P.C17H17BrN6O4.C6H6BClO2.Pd/c1-13(31)11-30-22(33)20-21(28(3)23(30)34)25-14(2)29(20)12-19(32)27-18-6-4-5-17(26-18)15-7-9-16(24)10-8-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(25)7-24-16(27)14-15(22(3)17(24)28)19-10(2)23(14)8-13(26)21-12-6-4-5-11(18)20-12;8-6-3-1-5(2-4-6)7(9)10;/h4-10H,11-12H2,1-3H3,(H,26,27,32);4*1-15H;4-6H,7-8H2,1-3H3,(H,20,21,26);1-4,9-10H;
InChIKeyHVDYMTLYOJIZIA-UHFFFAOYSA-N
MW2242.14 g/mol
LogP16.54
Rot. Bonds24

About N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)

N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane) (PubChem CID 158597059) has the molecular formula C118H104BBrCl2N12O10P4Pd and a molecular weight of 2242.14 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)
PubChem CID158597059
Molecular FormulaC118H104BBrCl2N12O10P4Pd
Molecular Weight2242.14 g/mol
Exact Mass2238.46
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)
SMILESCC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.OB(O)c1ccc(Cl)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21ClN6O4.4C18H15P.C17H17BrN6O4.C6H6BClO2.Pd/c1-13(31)11-30-22(33)20-21(28(3)23(30)34)25-14(2)29(20)12-19(32)27-18-6-4-5-17(26-18)15-7-9-16(24)10-8-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(25)7-24-16(27)14-15(22(3)17(24)28)19-10(2)23(14)8-13(26)21-12-6-4-5-11(18)20-12;8-6-3-1-5(2-4-6)7(9)10;/h4-10H,11-12H2,1-3H3,(H,26,27,32);4*1-15H;4-6H,7-8H2,1-3H3,(H,20,21,26);1-4,9-10H;
InChIKeyHVDYMTLYOJIZIA-UHFFFAOYSA-N
XLogP16.54
TPSA282.22 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002242.14
LogP ≤ 516.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane) 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-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
CID 158798541
CID 159739053
CID 159739053
8-(5-Bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione
CID 163440635
1-(bromomethyl)-4-chlorobenzene;8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-1-methylpurine-2,6-dione;8-(2-chlorophenyl)-7-(4-chlorophenyl)-1-methyl-3H-purine-2,6-dione
CID 168380339

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane) (CID 158597059) is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane) is CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.OB(O)c1ccc(Cl)cc1.[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 N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
The InChIKey is HVDYMTLYOJIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4.4C18H15P.C17H17BrN6O4.C6H6BClO2.Pd/c1-13(31)11-30-22(33)20-21(28(3)23(30)34)25-14(2)29(20)12-19(32)27-18-6-4-5-17(26-18)15-7-9-16(24)10-8-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(25)7-24-16(27)14-15(22(3)17(24)28)19-10(2)23(14)8-13(26)21-12-6-4-5-11(18)20-12;8-6-3-1-5(2-4-6)7(9)10;/h4-10H,11-12H2,1-3H3,(H,26,27,32);4*1-15H;4-6H,7-8H2,1-3H3,(H,20,21,26);1-4,9-10H;.
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2242.14 g/mol, XLogP of 16.54, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158597059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).