4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol

C28H27F3N4O3S — CID 122648760

About 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol

4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol (PubChem CID 122648760) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol
• PubChem CID: 122648760
• Molecular Formula: C28H27F3N4O3S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.18
• IUPAC Name: 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol
• SMILES: COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4O)c4c3OCC4)nc12
• InChI: InChI=1S/C28H27F3N4O3S/c1-14-24(19-4-3-15(28(29,30)31)11-22(19)37-2)25-23(39-14)13-33-27(35-25)34-20-6-5-16(18-8-10-38-26(18)20)17-7-9-32-12-21(17)36/h3-6,11,13,17,21,32,36H,7-10,12H2,1-2H3,(H,33,34,35)
• InChIKey: VIIUMTHOUNHYRS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 88.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol?

The IUPAC name of 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol (CID 122648760) is 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol.

What is the SMILES notation for 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol?

The canonical SMILES for 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol is COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4O)c4c3OCC4)nc12.

What is the InChIKey of 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol?

The InChIKey is VIIUMTHOUNHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-14-24(19-4-3-15(28(29,30)31)11-22(19)37-2)25-23(39-14)13-33-27(35-25)34-20-6-5-16(18-8-10-38-26(18)20)17-7-9-32-12-21(17)36/h3-6,11,13,17,21,32,36H,7-10,12H2,1-2H3,(H,33,34,35).

What are the key properties of 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol?

4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol has a molecular weight of 556.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol is sourced from PubChem (CID 122648760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).