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

C33H35F3N4O4S — CID 122648741

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

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 (PubChem CID 122648741) has the molecular formula C33H35F3N4O4S and a molecular weight of 640.73 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.

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
• PubChem CID: 122648741
• Molecular Formula: C33H35F3N4O4S
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.23
• 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
• SMILES: COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
• InChI: InChI=1S/C33H35F3N4O4S/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/h6-9,16-17,19H,10-15H2,1-5H3,(H,37,38,39)
• InChIKey: PFMHETPDJOAXBD-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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?

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 (CID 122648741) 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.

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?

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 is COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.

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?

The InChIKey is PFMHETPDJOAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4S/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/h6-9,16-17,19H,10-15H2,1-5H3,(H,37,38,39).

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?

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 has a molecular weight of 640.73 g/mol, XLogP of 8.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 122648741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).