6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)

C128H122BClN12O6P4Pd — CID 157312536

IUPAC6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)
SMILESO=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)c12.O=c1[nH]ccc2cc(Cl)nc(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)c12.OB(O)c1cncnc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N6O2.C24H27ClN4O2.4C18H15P.C4H5BN2O2.Pd/c35-28-26-21(9-10-31-28)15-25(22-16-29-18-30-17-22)33-27(26)32-23-5-1-19(2-6-23)20-3-7-24(8-4-20)34-11-13-36-14-12-34;25-21-15-18-9-10-26-24(30)22(18)23(28-21)27-19-5-1-16(2-6-19)17-3-7-20(8-4-17)29-11-13-31-14-12-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5(9)4-1-6-3-7-2-4;/h1-2,5-6,9-10,15-18,20,24H,3-4,7-8,11-14H2,(H,31,35)(H,32,33);1-2,5-6,9-10,15,17,20H,3-4,7-8,11-14H2,(H,26,30)(H,27,28);4*1-15H;1-3,8-9H;
InChIKeyBDFALLPADNQTAV-UHFFFAOYSA-N
MW2201.04 g/mol
LogP21.09
Rot. Bonds22

About 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)

6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane) (PubChem CID 157312536) has the molecular formula C128H122BClN12O6P4Pd and a molecular weight of 2201.04 g/mol. Its IUPAC name is 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)
PubChem CID157312536
Molecular FormulaC128H122BClN12O6P4Pd
Molecular Weight2201.04 g/mol
Exact Mass2198.74
IUPAC Name6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)
SMILESO=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)c12.O=c1[nH]ccc2cc(Cl)nc(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)c12.OB(O)c1cncnc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N6O2.C24H27ClN4O2.4C18H15P.C4H5BN2O2.Pd/c35-28-26-21(9-10-31-28)15-25(22-16-29-18-30-17-22)33-27(26)32-23-5-1-19(2-6-23)20-3-7-24(8-4-20)34-11-13-36-14-12-34;25-21-15-18-9-10-26-24(30)22(18)23(28-21)27-19-5-1-16(2-6-19)17-3-7-20(8-4-17)29-11-13-31-14-12-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5(9)4-1-6-3-7-2-4;/h1-2,5-6,9-10,15-18,20,24H,3-4,7-8,11-14H2,(H,31,35)(H,32,33);1-2,5-6,9-10,15,17,20H,3-4,7-8,11-14H2,(H,26,30)(H,27,28);4*1-15H;1-3,8-9H;
InChIKeyBDFALLPADNQTAV-UHFFFAOYSA-N
XLogP21.09
TPSA232.52 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002201.04
LogP ≤ 521.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)?
The IUPAC name of 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane) (CID 157312536) is 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane) is O=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)c12.O=c1[nH]ccc2cc(Cl)nc(Nc3ccc(C4CCC(N5CCOCC5)CC4)cc3)c12.OB(O)c1cncnc1.[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 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)?
The InChIKey is BDFALLPADNQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C24H27ClN4O2.4C18H15P.C4H5BN2O2.Pd/c35-28-26-21(9-10-31-28)15-25(22-16-29-18-30-17-22)33-27(26)32-23-5-1-19(2-6-23)20-3-7-24(8-4-20)34-11-13-36-14-12-34;25-21-15-18-9-10-26-24(30)22(18)23(28-21)27-19-5-1-16(2-6-19)17-3-7-20(8-4-17)29-11-13-31-14-12-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5(9)4-1-6-3-7-2-4;/h1-2,5-6,9-10,15-18,20,24H,3-4,7-8,11-14H2,(H,31,35)(H,32,33);1-2,5-6,9-10,15,17,20H,3-4,7-8,11-14H2,(H,26,30)(H,27,28);4*1-15H;1-3,8-9H;.
What are the key properties of 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane)?
6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane) has a molecular weight of 2201.04 g/mol, XLogP of 21.09, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-2H-2,7-naphthyridin-1-one;8-[4-(4-morpholin-4-ylcyclohexyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one;palladium;pyrimidin-5-ylboronic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157312536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).