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

C28H32F3N9O2 — CID 129245708

About 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(3-methoxypropylamino)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-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245708) has the molecular formula C28H32F3N9O2 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(3-methoxypropylamino)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-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245708
• Molecular Formula: C28H32F3N9O2
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.26
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: COCCCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C28H32F3N9O2/c1-42-12-2-6-32-24-15-22(34-18-35-24)20-3-4-21-23(14-20)37-27(36-21)38-25-13-19(5-7-33-25)17-39-8-10-40(11-9-39)26(41)16-28(29,30)31/h3-5,7,13-15,18H,2,6,8-12,16-17H2,1H3,(H,32,34,35)(H2,33,36,37,38)
• InChIKey: IDNJRWRYUHQXDQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(3-methoxypropylamino)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-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245708) is 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(3-methoxypropylamino)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-[6-(3-methoxypropylamino)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-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is COCCCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1.

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

The InChIKey is IDNJRWRYUHQXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O2/c1-42-12-2-6-32-24-15-22(34-18-35-24)20-3-4-21-23(14-20)37-27(36-21)38-25-13-19(5-7-33-25)17-39-8-10-40(11-9-39)26(41)16-28(29,30)31/h3-5,7,13-15,18H,2,6,8-12,16-17H2,1H3,(H,32,34,35)(H2,33,36,37,38).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-[6-(3-methoxypropylamino)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-[6-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 583.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 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-(3-methoxypropylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).