4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one

C27H28N8O2S2 — CID 162646104

About 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one

4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one (PubChem CID 162646104) has the molecular formula C27H28N8O2S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one
• PubChem CID: 162646104
• Molecular Formula: C27H28N8O2S2
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4nccs4)C(=O)C3)cc2n1
• InChI: InChI=1S/C27H28N8O2S2/c1-2-22-29-19-5-3-4-6-21(19)35(22)26-30-20-15-18(39-24(20)25(31-26)33-10-12-37-13-11-33)16-32-8-9-34(23(36)17-32)27-28-7-14-38-27/h3-7,14-15H,2,8-13,16-17H2,1H3
• InChIKey: MWDLFCVNJSFKBJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 92.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one?

The IUPAC name of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one (CID 162646104) is 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one.

What is the SMILES notation for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one?

The canonical SMILES for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4nccs4)C(=O)C3)cc2n1.

What is the InChIKey of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one?

The InChIKey is MWDLFCVNJSFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2S2/c1-2-22-29-19-5-3-4-6-21(19)35(22)26-30-20-15-18(39-24(20)25(31-26)33-10-12-37-13-11-33)16-32-8-9-34(23(36)17-32)27-28-7-14-38-27/h3-7,14-15H,2,8-13,16-17H2,1H3.

What are the key properties of 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one?

4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one has a molecular weight of 560.71 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1,3-thiazol-2-yl)piperazin-2-one is sourced from PubChem (CID 162646104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).