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

C28H30N4O3S — CID 134487462

About 4-[7-[[7-(2-methoxy-4-methylphenyl)-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-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol (PubChem CID 134487462) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-[7-[[7-(2-methoxy-4-methylphenyl)-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-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol
• PubChem CID: 134487462
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 4-[7-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol
• SMILES: COc1cc(C)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4O)c4c3OCC4)nc12
• InChI: InChI=1S/C28H30N4O3S/c1-15-4-5-20(23(12-15)34-3)25-16(2)36-24-14-30-28(32-26(24)25)31-21-7-6-17(19-9-11-35-27(19)21)18-8-10-29-13-22(18)33/h4-7,12,14,18,22,29,33H,8-11,13H2,1-3H3,(H,30,31,32)
• InChIKey: AWMQHFUPBHMHDB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 88.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.10
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-methylphenyl)-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-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol (CID 134487462) is 4-[7-[[7-(2-methoxy-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol is COc1cc(C)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4O)c4c3OCC4)nc12.

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

The InChIKey is AWMQHFUPBHMHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-15-4-5-20(23(12-15)34-3)25-16(2)36-24-14-30-28(32-26(24)25)31-21-7-6-17(19-9-11-35-27(19)21)18-8-10-29-13-22(18)33/h4-7,12,14,18,22,29,33H,8-11,13H2,1-3H3,(H,30,31,32).

What are the key properties of 4-[7-[[7-(2-methoxy-4-methylphenyl)-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-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol has a molecular weight of 502.64 g/mol, XLogP of 5.10, 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-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol is sourced from PubChem (CID 134487462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).