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]ethane-1,2-diol

C25H28N6O3S — CID 139454055

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]ethane-1,2-diol

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]ethane-1,2-diol (PubChem CID 139454055) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 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]ethane-1,2-diol.

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]ethane-1,2-diol
• PubChem CID: 139454055
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• 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]ethane-1,2-diol
• SMILES: Cc1sc2cnc(Nc3cnn(C4CCN(C(O)CO)CC4)c3)nc2c1-c1cccc2c1OCC2
• InChI: InChI=1S/C25H28N6O3S/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/h2-4,11-13,18,21,32-33H,5-10,14H2,1H3,(H,26,28,29)
• InChIKey: HBAISUMAEQVRDJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 108.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]ethane-1,2-diol?

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]ethane-1,2-diol (CID 139454055) 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]ethane-1,2-diol.

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]ethane-1,2-diol?

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]ethane-1,2-diol 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]ethane-1,2-diol?

The InChIKey is HBAISUMAEQVRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/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/h2-4,11-13,18,21,32-33H,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]ethane-1,2-diol?

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]ethane-1,2-diol has a molecular weight of 492.61 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]ethane-1,2-diol is sourced from PubChem (CID 139454055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).