tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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

C78H73ClF12N10O9S3 — CID 157487539

About tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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 157487539) has the molecular formula C78H73ClF12N10O9S3 and a molecular weight of 1654.13 g/mol. Its IUPAC name is tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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: 157487539
• Molecular Formula: C78H73ClF12N10O9S3
• Molecular Weight: 1654.13 g/mol
• Exact Mass: 1652.42
• IUPAC Name: tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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: COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H35F3N4O4S.C28H27F3N4O2S.C15H10ClF3N2OS.C2HF3O2/c1-18-27(23-7-6-20(33(34,35)36)16-25(23)42-5)28-26(45-18)17-37-30(39-28)38-24-9-8-21(22-12-15-43-29(22)24)19-10-13-40(14-11-19)31(41)44-32(2,3)4;1-15-24(20-4-3-17(28(29,30)31)13-22(20)36-2)25-23(38-15)14-33-27(35-25)34-21-6-5-18(16-7-10-32-11-8-16)19-9-12-37-26(19)21;1-7-12(13-11(23-7)6-20-14(16)21-13)9-4-3-8(15(17,18)19)5-10(9)22-2;3-2(4,5)1(6)7/h6-9,16-17,19H,10-15H2,1-5H3,(H,37,38,39);3-6,13-14,16,32H,7-12H2,1-2H3,(H,33,34,35);3-6H,1-2H3;(H,6,7)
• InChIKey: MLROHYJGICLARG-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 226.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.13
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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 157487539) is tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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 COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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 MLROHYJGICLARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4S.C28H27F3N4O2S.C15H10ClF3N2OS.C2HF3O2/c1-18-27(23-7-6-20(33(34,35)36)16-25(23)42-5)28-26(45-18)17-37-30(39-28)38-24-9-8-21(22-12-15-43-29(22)24)19-10-13-40(14-11-19)31(41)44-32(2,3)4;1-15-24(20-4-3-17(28(29,30)31)13-22(20)36-2)25-23(38-15)14-33-27(35-25)34-21-6-5-18(16-7-10-32-11-8-16)19-9-12-37-26(19)21;1-7-12(13-11(23-7)6-20-14(16)21-13)9-4-3-8(15(17,18)19)5-10(9)22-2;3-2(4,5)1(6)7/h6-9,16-17,19H,10-15H2,1-5H3,(H,37,38,39);3-6,13-14,16,32H,7-12H2,1-2H3,(H,33,34,35);3-6H,1-2H3;(H,6,7).

What are the key properties of tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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 1654.13 g/mol, XLogP of 21.31, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;7-[2-methoxy-4-(trifluoromethyl)phenyl]-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 157487539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).