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

C28H27F3N4O2S — CID 122648743

About 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

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 (PubChem CID 122648743) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122648743
• Molecular Formula: C28H27F3N4O2S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.18
• IUPAC Name: 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
• SMILES: COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
• InChI: InChI=1S/C28H27F3N4O2S/c1-15-24(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/h3-6,13-14,16,32H,7-12H2,1-2H3,(H,33,34,35)
• InChIKey: IJWPFPOMWIGZEJ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 122648743) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.

What is the InChIKey of 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?

The InChIKey is IJWPFPOMWIGZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S/c1-15-24(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/h3-6,13-14,16,32H,7-12H2,1-2H3,(H,33,34,35).

What are the key properties of 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?

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 has a molecular weight of 540.61 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122648743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).