1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C31H31F3N6O2S — CID 45487838

About 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 45487838) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 45487838
• Molecular Formula: C31H31F3N6O2S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCN(C(=O)C(F)(F)F)CC3)nc2s1
• InChI: InChI=1S/C31H31F3N6O2S/c1-2-24-20-25-26(35-30(36-27(25)43-24)40-18-16-39(17-19-40)29(42)31(32,33)34)37-12-14-38(15-13-37)28(41)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20H,2,12-19H2,1H3
• InChIKey: LBHPRXIANDIFJO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 45487838) is 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCN(C(=O)C(F)(F)F)CC3)nc2s1.

What is the InChIKey of 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is LBHPRXIANDIFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-2-24-20-25-26(35-30(36-27(25)43-24)40-18-16-39(17-19-40)29(42)31(32,33)34)37-12-14-38(15-13-37)28(41)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20H,2,12-19H2,1H3.

What are the key properties of 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 608.69 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 45487838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).