ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate

C28H36N6O5S — CID 129165031

About ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate

ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate (PubChem CID 129165031) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate
• PubChem CID: 129165031
• Molecular Formula: C28H36N6O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.25
• IUPAC Name: ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)NC2CCN(c3nc(N4CCOCC4)c4sc(C(C)(C)O)cc4n3)CC2)cc1
• InChI: InChI=1S/C28H36N6O5S/c1-4-39-25(35)18-5-7-19(8-6-18)29-27(36)30-20-9-11-34(12-10-20)26-31-21-17-22(28(2,3)37)40-23(21)24(32-26)33-13-15-38-16-14-33/h5-8,17,20,37H,4,9-16H2,1-3H3,(H2,29,30,36)
• InChIKey: NACBJBJXUGESMK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate (CID 129165031) is ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC2CCN(c3nc(N4CCOCC4)c4sc(C(C)(C)O)cc4n3)CC2)cc1.

What is the InChIKey of ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate?

The InChIKey is NACBJBJXUGESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-4-39-25(35)18-5-7-19(8-6-18)29-27(36)30-20-9-11-34(12-10-20)26-31-21-17-22(28(2,3)37)40-23(21)24(32-26)33-13-15-38-16-14-33/h5-8,17,20,37H,4,9-16H2,1-3H3,(H2,29,30,36).

What are the key properties of ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate?

ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate has a molecular weight of 568.70 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[6-(2-hydroxypropan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 129165031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).