3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C27H25F3N8OS — CID 129261738

About 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129261738) has the molecular formula C27H25F3N8OS and a molecular weight of 566.61 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129261738
• Molecular Formula: C27H25F3N8OS
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.18
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c2ccsc2n1
• InChI: InChI=1S/C27H25F3N8OS/c1-16-32-24(19-5-11-40-25(19)33-16)18-2-3-20-21(13-18)35-26(34-20)36-22-12-17(4-6-31-22)15-37-7-9-38(10-8-37)23(39)14-27(28,29)30/h2-6,11-13H,7-10,14-15H2,1H3,(H2,31,34,35,36)
• InChIKey: BRRGIVGRFJYVOV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129261738) is 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is Cc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c2ccsc2n1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is BRRGIVGRFJYVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8OS/c1-16-32-24(19-5-11-40-25(19)33-16)18-2-3-20-21(13-18)35-26(34-20)36-22-12-17(4-6-31-22)15-37-7-9-38(10-8-37)23(39)14-27(28,29)30/h2-6,11-13H,7-10,14-15H2,1H3,(H2,31,34,35,36).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 566.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).