1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C27H29F3N8O3 — CID 129246092

About 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129246092) has the molecular formula C27H29F3N8O3 and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129246092
• Molecular Formula: C27H29F3N8O3
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.23
• IUPAC Name: 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: CCOc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1OC
• InChI: InChI=1S/C27H29F3N8O3/c1-3-41-25-24(40-2)23(32-16-33-25)18-4-5-19-20(13-18)35-26(34-19)36-21-12-17(6-7-31-21)15-37-8-10-38(11-9-37)22(39)14-27(28,29)30/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,31,34,35,36)
• InChIKey: VJJIVGPOELYHTN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129246092) is 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCOc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1OC.

What is the InChIKey of 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is VJJIVGPOELYHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O3/c1-3-41-25-24(40-2)23(32-16-33-25)18-4-5-19-20(13-18)35-26(34-19)36-21-12-17(6-7-31-21)15-37-8-10-38(11-9-37)22(39)14-27(28,29)30/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,31,34,35,36).

What are the key properties of 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 570.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-(6-ethoxy-5-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129246092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).