tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C79H88ClF3N10O9S3 — CID 159702616

About tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 159702616) has the molecular formula C79H88ClF3N10O9S3 and a molecular weight of 1510.28 g/mol. Its IUPAC name is tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159702616
• Molecular Formula: C79H88ClF3N10O9S3
• Molecular Weight: 1510.28 g/mol
• Exact Mass: 1508.55
• IUPAC Name: tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1-c1c(C)sc2cnc(Cl)nc12.COc1ccccc1C1=C(C)SC2C=NC(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)=NC12.COc1ccccc1C1=C(C)SC2C=NC(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)=NC12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H42N4O4S.C29H34N4O2S.C14H11ClN2OS.C2HF3O2/c1-20-28(23-10-8-9-11-26(23)40-7)29-27(43-20)19-35-31(37-29)36-25-13-12-22(24-18-34(5,6)41-30(24)25)21-14-16-38(17-15-21)32(39)42-33(2,3)4;1-17-25(20-7-5-6-8-23(20)34-4)26-24(36-17)16-31-28(33-26)32-22-10-9-19(18-11-13-30-14-12-18)21-15-29(2,3)35-27(21)22;1-8-12(9-5-3-4-6-10(9)18-2)13-11(19-8)7-16-14(15)17-13;3-2(4,5)1(6)7/h8-13,19,21,27,29H,14-18H2,1-7H3,(H,36,37);5-10,16,18,24,26,30H,11-15H2,1-4H3,(H,32,33);3-7H,1-2H3;(H,6,7)
• InChIKey: YEUYBFZRDHECSO-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 224.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.28
LogP ≤ 5	17.90
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-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 159702616) is tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccccc1-c1c(C)sc2cnc(Cl)nc12.COc1ccccc1C1=C(C)SC2C=NC(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OC(C)(C)C4)=NC12.COc1ccccc1C1=C(C)SC2C=NC(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)=NC12.O=C(O)C(F)(F)F.

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

The InChIKey is YEUYBFZRDHECSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S.C29H34N4O2S.C14H11ClN2OS.C2HF3O2/c1-20-28(23-10-8-9-11-26(23)40-7)29-27(43-20)19-35-31(37-29)36-25-13-12-22(24-18-34(5,6)41-30(24)25)21-14-16-38(17-15-21)32(39)42-33(2,3)4;1-17-25(20-7-5-6-8-23(20)34-4)26-24(36-17)16-31-28(33-26)32-22-10-9-19(18-11-13-30-14-12-18)21-15-29(2,3)35-27(21)22;1-8-12(9-5-3-4-6-10(9)18-2)13-11(19-8)7-16-14(15)17-13;3-2(4,5)1(6)7/h8-13,19,21,27,29H,14-18H2,1-7H3,(H,36,37);5-10,16,18,24,26,30H,11-15H2,1-4H3,(H,32,33);3-7H,1-2H3;(H,6,7).

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

tert-butyl 4-[7-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1510.28 g/mol, XLogP of 17.90, 10 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-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(2,2-dimethyl-4-piperidin-4-yl-3H-1-benzofuran-7-yl)-7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).