1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol

C28H32N4O3S — CID 52941547

About 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol

1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol (PubChem CID 52941547) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol
• PubChem CID: 52941547
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol
• SMILES: OCCN(CC(O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
• InChI: InChI=1S/C28H32N4O3S/c33-16-15-32(17-23(34)18-35-24-9-5-2-6-10-24)22-11-13-31(14-12-22)27-26-25(21-7-3-1-4-8-21)19-36-28(26)30-20-29-27/h1-10,19-20,22-23,33-34H,11-18H2
• InChIKey: UWJOHHZPBVBGHG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?

The IUPAC name of 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol (CID 52941547) is 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol.

What is the SMILES notation for 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?

The canonical SMILES for 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol is OCCN(CC(O)COc1ccccc1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.

What is the InChIKey of 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?

The InChIKey is UWJOHHZPBVBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c33-16-15-32(17-23(34)18-35-24-9-5-2-6-10-24)22-11-13-31(14-12-22)27-26-25(21-7-3-1-4-8-21)19-36-28(26)30-20-29-27/h1-10,19-20,22-23,33-34H,11-18H2.

What are the key properties of 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?

1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol has a molecular weight of 504.66 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxyethyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 52941547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).