tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane

C89H96BCl3F3N18O8PPdS3 — CID 158034574

About tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane

tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane (PubChem CID 158034574) has the molecular formula C89H96BCl3F3N18O8PPdS3 and a molecular weight of 1953.62 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane.

Molecular Properties

• Compound Name: tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane
• PubChem CID: 158034574
• Molecular Formula: C89H96BCl3F3N18O8PPdS3
• Molecular Weight: 1953.62 g/mol
• Exact Mass: 1950.47
• IUPAC Name: tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane
• SMILES: COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccnn3C)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2scc(-c3ccnn3C)c2n1.Cl[Pd]Cl.Cn1nccc1-c1csc2cnc(Cl)nc12.Cn1nccc1B1OC(C)(C)C(C)(C)O1.O=C(O)C(F)(F)F.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H32N6O3S.C22H24N6OS.C18H15P.C10H17BN2O2.C10H7ClN4S.C2HF3O2.2ClH.Pd/c1-27(2,3)36-26(34)33-12-9-17(10-13-33)18-6-7-20(22(14-18)35-5)30-25-28-15-23-24(31-25)19(16-37-23)21-8-11-29-32(21)4;1-28-18(7-10-25-28)16-13-30-20-12-24-22(27-21(16)20)26-17-4-3-15(11-19(17)29-2)14-5-8-23-9-6-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-15-7(2-3-13-15)6-5-16-8-4-12-10(11)14-9(6)8;3-2(4,5)1(6)7;;;/h6-8,11,14-17H,9-10,12-13H2,1-5H3,(H,28,30,31);3-4,7,10-14,23H,5-6,8-9H2,1-2H3,(H,24,26,27);1-15H;6-7H,1-5H3;2-5H,1H3;(H,6,7);2*1H;/q;;;;;;;;+2/p-2
• InChIKey: DDZNCQOJRUMXAZ-UHFFFAOYSA-L
• XLogP: 19.19
• TPSA: 288.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.62
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane?

The IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane (CID 158034574) is tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane.

What is the SMILES notation for tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane?

The canonical SMILES for tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane is COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccnn3C)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2scc(-c3ccnn3C)c2n1.Cl[Pd]Cl.Cn1nccc1-c1csc2cnc(Cl)nc12.Cn1nccc1B1OC(C)(C)C(C)(C)O1.O=C(O)C(F)(F)F.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane?

The InChIKey is DDZNCQOJRUMXAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H32N6O3S.C22H24N6OS.C18H15P.C10H17BN2O2.C10H7ClN4S.C2HF3O2.2ClH.Pd/c1-27(2,3)36-26(34)33-12-9-17(10-13-33)18-6-7-20(22(14-18)35-5)30-25-28-15-23-24(31-25)19(16-37-23)21-8-11-29-32(21)4;1-28-18(7-10-25-28)16-13-30-20-12-24-22(27-21(16)20)26-17-4-3-15(11-19(17)29-2)14-5-8-23-9-6-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-15-7(2-3-13-15)6-5-16-8-4-12-10(11)14-9(6)8;3-2(4,5)1(6)7;;;/h6-8,11,14-17H,9-10,12-13H2,1-5H3,(H,28,30,31);3-4,7,10-14,23H,5-6,8-9H2,1-2H3,(H,24,26,27);1-15H;6-7H,1-5H3;2-5H,1H3;(H,6,7);2*1H;/q;;;;;;;;+2/p-2.

What are the key properties of tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane?

tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane has a molecular weight of 1953.62 g/mol, XLogP of 19.19, 15 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-methoxy-4-[[7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidine;dichloropalladium;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-2-amine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2,2,2-trifluoroacetic acid;triphenylphosphane is sourced from PubChem (CID 158034574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).