3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)

C113H109BBrCl2N9O7P2Pd — CID 160753023

IUPAC3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)
SMILESCCOC(OCC)C(=O)Cc1ccc(C)cc1.Cc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.Cc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.Cc1ccc(B(O)O)cc1.Cl[Pd]Cl.Nc1ncc(Br)nc1Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23N3O2.C18H17N3.2C18H15P.C14H20O3.C11H10BrN3.C7H9BO2.2ClH.Pd/c1-18-7-11-21(12-8-18)25-17-30-26(23(28-25)15-19-5-3-2-4-6-19)29-24(27(30)32)16-20-9-13-22(31)14-10-20;1-13-7-9-15(10-8-13)17-12-20-18(19)16(21-17)11-14-5-3-2-4-6-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12;12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)8(9)10;;;/h2-14,17,31-32H,15-16H2,1H3;2-10,12H,11H2,1H3,(H2,19,20);2*1-15H;6-9,14H,4-5,10H2,1-3H3;1-5,7H,6H2,(H2,13,14);2-5,9-10H,1H3;2*1H;/q;;;;;;;;;+2/p-2
InChIKeyMGESTBXWARPTLJ-UHFFFAOYSA-L
MW2035.16 g/mol
LogP21.78
Rot. Bonds24

About 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)

3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane) (PubChem CID 160753023) has the molecular formula C113H109BBrCl2N9O7P2Pd and a molecular weight of 2035.16 g/mol. Its IUPAC name is 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane).

Molecular Properties

Compound Name3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)
PubChem CID160753023
Molecular FormulaC113H109BBrCl2N9O7P2Pd
Molecular Weight2035.16 g/mol
Exact Mass2031.56
IUPAC Name3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)
SMILESCCOC(OCC)C(=O)Cc1ccc(C)cc1.Cc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.Cc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.Cc1ccc(B(O)O)cc1.Cl[Pd]Cl.Nc1ncc(Br)nc1Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23N3O2.C18H17N3.2C18H15P.C14H20O3.C11H10BrN3.C7H9BO2.2ClH.Pd/c1-18-7-11-21(12-8-18)25-17-30-26(23(28-25)15-19-5-3-2-4-6-19)29-24(27(30)32)16-20-9-13-22(31)14-10-20;1-13-7-9-15(10-8-13)17-12-20-18(19)16(21-17)11-14-5-3-2-4-6-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12;12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)8(9)10;;;/h2-14,17,31-32H,15-16H2,1H3;2-10,12H,11H2,1H3,(H2,19,20);2*1-15H;6-9,14H,4-5,10H2,1-3H3;1-5,7H,6H2,(H2,13,14);2-5,9-10H,1H3;2*1H;/q;;;;;;;;;+2/p-2
InChIKeyMGESTBXWARPTLJ-UHFFFAOYSA-L
XLogP21.78
TPSA250.24 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.16
LogP ≤ 521.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)?
The IUPAC name of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane) (CID 160753023) is 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane).
What is the SMILES notation for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)?
The canonical SMILES for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane) is CCOC(OCC)C(=O)Cc1ccc(C)cc1.Cc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.Cc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.Cc1ccc(B(O)O)cc1.Cl[Pd]Cl.Nc1ncc(Br)nc1Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)?
The InChIKey is MGESTBXWARPTLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H23N3O2.C18H17N3.2C18H15P.C14H20O3.C11H10BrN3.C7H9BO2.2ClH.Pd/c1-18-7-11-21(12-8-18)25-17-30-26(23(28-25)15-19-5-3-2-4-6-19)29-24(27(30)32)16-20-9-13-22(31)14-10-20;1-13-7-9-15(10-8-13)17-12-20-18(19)16(21-17)11-14-5-3-2-4-6-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12;12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)8(9)10;;;/h2-14,17,31-32H,15-16H2,1H3;2-10,12H,11H2,1H3,(H2,19,20);2*1-15H;6-9,14H,4-5,10H2,1-3H3;1-5,7H,6H2,(H2,13,14);2-5,9-10H,1H3;2*1H;/q;;;;;;;;;+2/p-2.
What are the key properties of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane)?
3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane) has a molecular weight of 2035.16 g/mol, XLogP of 21.78, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-(4-methylphenyl)imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-methylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;(4-methylphenyl)boronic acid;bis(triphenylphosphane) is sourced from PubChem (CID 160753023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).