tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid

C77H79BClF3N10O16S7 — CID 157323713

About tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid

tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid (PubChem CID 157323713) has the molecular formula C77H79BClF3N10O16S7 and a molecular weight of 1728.26 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 157323713
• Molecular Formula: C77H79BClF3N10O16S7
• Molecular Weight: 1728.26 g/mol
• Exact Mass: 1726.35
• IUPAC Name: tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3S(C)(=O)=O)c2n1.CS(=O)(=O)c1ccccc1-c1csc2cnc(Cl)nc12.CS(=O)(=O)c1ccccc1B(O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34N4O5S2.C25H26N4O3S2.C13H9ClN2O2S2.C7H9BO4S.C2HF3O2/c1-30(2,3)39-29(35)34-14-12-19(13-15-34)20-10-11-23(24(16-20)38-4)32-28-31-17-25-27(33-28)22(18-40-25)21-8-6-7-9-26(21)41(5,36)37;1-32-21-13-17(16-9-11-26-12-10-16)7-8-20(21)28-25-27-14-22-24(29-25)19(15-33-22)18-5-3-4-6-23(18)34(2,30)31;1-20(17,18)11-5-3-2-4-8(11)9-7-19-10-6-15-13(14)16-12(9)10;1-13(11,12)7-5-3-2-4-6(7)8(9)10;3-2(4,5)1(6)7/h6-11,16-19H,12-15H2,1-5H3,(H,31,32,33);3-8,13-16,26H,9-12H2,1-2H3,(H,27,28,29);2-7H,1H3;2-5,9-10H,1H3;(H,6,7)
• InChIKey: WJXHSKMBDHIZDF-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 375.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.26
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid (CID 157323713) is tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid is COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3S(C)(=O)=O)c2n1.CS(=O)(=O)c1ccccc1-c1csc2cnc(Cl)nc12.CS(=O)(=O)c1ccccc1B(O)O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WJXHSKMBDHIZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S2.C25H26N4O3S2.C13H9ClN2O2S2.C7H9BO4S.C2HF3O2/c1-30(2,3)39-29(35)34-14-12-19(13-15-34)20-10-11-23(24(16-20)38-4)32-28-31-17-25-27(33-28)22(18-40-25)21-8-6-7-9-26(21)41(5,36)37;1-32-21-13-17(16-9-11-26-12-10-16)7-8-20(21)28-25-27-14-22-24(29-25)19(15-33-22)18-5-3-4-6-23(18)34(2,30)31;1-20(17,18)11-5-3-2-4-8(11)9-7-19-10-6-15-13(14)16-12(9)10;1-13(11,12)7-5-3-2-4-6(7)8(9)10;3-2(4,5)1(6)7/h6-11,16-19H,12-15H2,1-5H3,(H,31,32,33);3-8,13-16,26H,9-12H2,1-2H3,(H,27,28,29);2-7H,1H3;2-5,9-10H,1H3;(H,6,7).

What are the key properties of tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid?

tert-butyl 4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1728.26 g/mol, XLogP of 14.43, 16 rotatable bonds, 6 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-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate;2-chloro-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidine;N-(2-methoxy-4-piperidin-4-ylphenyl)-7-(2-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine;(2-methylsulfonylphenyl)boronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157323713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).