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

C25H26N6O3S — CID 126495538

About 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 126495538) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 126495538
• Molecular Formula: C25H26N6O3S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.18
• IUPAC Name: 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: Cc1sc2cnc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)nc2c1-c1cccc2c1OCC2
• InChI: InChI=1S/C25H26N6O3S/c1-15-22(19-4-2-3-16-7-10-34-24(16)19)23-20(35-15)12-26-25(29-23)28-17-11-27-31(13-17)18-5-8-30(9-6-18)21(33)14-32/h2-4,11-13,18,32H,5-10,14H2,1H3,(H,26,28,29)
• InChIKey: JAXQNOPTPDHNJZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (CID 126495538) is 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.

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

The canonical SMILES for 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is Cc1sc2cnc(Nc3cnn(C4CCN(C(=O)CO)CC4)c3)nc2c1-c1cccc2c1OCC2.

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

The InChIKey is JAXQNOPTPDHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-15-22(19-4-2-3-16-7-10-34-24(16)19)23-20(35-15)12-26-25(29-23)28-17-11-27-31(13-17)18-5-8-30(9-6-18)21(33)14-32/h2-4,11-13,18,32H,5-10,14H2,1H3,(H,26,28,29).

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

1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 490.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 126495538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).