tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C86H93BClF3N10O12S3 — CID 159399215

About tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 159399215) has the molecular formula C86H93BClF3N10O12S3 and a molecular weight of 1658.21 g/mol. Its IUPAC name is tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159399215
• Molecular Formula: C86H93BClF3N10O12S3
• Molecular Weight: 1658.21 g/mol
• Exact Mass: 1656.59
• IUPAC Name: tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccccc1-c1c(C)sc2cnc(Cl)nc12.CCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.CCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.CCOc1ccccc1B(O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H38N4O4S.C28H30N4O2S.C15H13ClN2OS.C8H11BO3.C2HF3O2/c1-6-39-26-10-8-7-9-24(26)28-20(2)42-27-19-34-31(36-29(27)28)35-25-12-11-22(23-15-18-40-30(23)25)21-13-16-37(17-14-21)32(38)41-33(3,4)5;1-3-33-23-7-5-4-6-21(23)25-17(2)35-24-16-30-28(32-26(24)25)31-22-9-8-19(18-10-13-29-14-11-18)20-12-15-34-27(20)22;1-3-19-11-7-5-4-6-10(11)13-9(2)20-12-8-17-15(16)18-14(12)13;1-2-12-8-6-4-3-5-7(8)9(10)11;3-2(4,5)1(6)7/h7-12,19,21H,6,13-18H2,1-5H3,(H,34,35,36);4-9,16,18,29H,3,10-15H2,1-2H3,(H,30,31,32);4-8H,3H2,1-2H3;3-6,10-11H,2H2,1H3;(H,6,7)
• InChIKey: MTOGLJPPMLAXOD-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 276.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.21
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 159399215) is tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCOc1ccccc1-c1c(C)sc2cnc(Cl)nc12.CCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.CCOc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.CCOc1ccccc1B(O)O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is MTOGLJPPMLAXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S.C28H30N4O2S.C15H13ClN2OS.C8H11BO3.C2HF3O2/c1-6-39-26-10-8-7-9-24(26)28-20(2)42-27-19-34-31(36-29(27)28)35-25-12-11-22(23-15-18-40-30(23)25)21-13-16-37(17-14-21)32(38)41-33(3,4)5;1-3-33-23-7-5-4-6-21(23)25-17(2)35-24-16-30-28(32-26(24)25)31-22-9-8-19(18-10-13-29-14-11-18)20-12-15-34-27(20)22;1-3-19-11-7-5-4-6-10(11)13-9(2)20-12-8-17-15(16)18-14(12)13;1-2-12-8-6-4-3-5-7(8)9(10)11;3-2(4,5)1(6)7/h7-12,19,21H,6,13-18H2,1-5H3,(H,34,35,36);4-9,16,18,29H,3,10-15H2,1-2H3,(H,30,31,32);4-8H,3H2,1-2H3;3-6,10-11H,2H2,1H3;(H,6,7).

What are the key properties of tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1658.21 g/mol, XLogP of 19.19, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-ethoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;(2-ethoxyphenyl)boronic acid;7-(2-ethoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159399215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).