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

C28H30F3N9O2 — CID 129246075

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

3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129246075) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-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-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129246075
• Molecular Formula: C28H30F3N9O2
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.25
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(N6CCOCC6)ncn5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C28H30F3N9O2/c29-28(30,31)16-26(41)40-7-5-38(6-8-40)17-19-3-4-32-24(13-19)37-27-35-21-2-1-20(14-23(21)36-27)22-15-25(34-18-33-22)39-9-11-42-12-10-39/h1-4,13-15,18H,5-12,16-17H2,(H2,32,35,36,37)
• InChIKey: XUUITDRBMIDFQK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-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-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129246075) is 3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-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-(6-morpholin-4-ylpyrimidin-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-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(N6CCOCC6)ncn5)cc4[nH]3)c2)CC1.

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

The InChIKey is XUUITDRBMIDFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c29-28(30,31)16-26(41)40-7-5-38(6-8-40)17-19-3-4-32-24(13-19)37-27-35-21-2-1-20(14-23(21)36-27)22-15-25(34-18-33-22)39-9-11-42-12-10-39/h1-4,13-15,18H,5-12,16-17H2,(H2,32,35,36,37).

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

3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 581.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129246075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).