4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

C₃₂H₃₃F₂N₉O₂ — CID 152841781

About 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 152841781) has the molecular formula C₃₂H₃₃F₂N₉O₂ and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 152841781
• Molecular Formula: C₃₂H₃₃F₂N₉O₂
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.27
• IUPAC Name: 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(Cc6ccc(C(=O)NO)cc6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C32H33F2N9O2/c1-19(2)43-20(3)37-30-25(33)14-23(15-27(30)43)29-26(34)17-36-32(39-29)38-28-9-8-24(16-35-28)42-12-10-41(11-13-42)18-21-4-6-22(7-5-21)31(44)40-45/h4-9,14-17,19,45H,10-13,18H2,1-3H3,(H,40,44)(H,35,36,38,39)
• InChIKey: SZDWEMLCKOXDFZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 124.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (CID 152841781) is 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(Cc6ccc(C(=O)NO)cc6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

The InChIKey is SZDWEMLCKOXDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N9O2/c1-19(2)43-20(3)37-30-25(33)14-23(15-27(30)43)29-26(34)17-36-32(39-29)38-28-9-8-24(16-35-28)42-12-10-41(11-13-42)18-21-4-6-22(7-5-21)31(44)40-45/h4-9,14-17,19,45H,10-13,18H2,1-3H3,(H,40,44)(H,35,36,38,39).

What are the key properties of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide?

4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 613.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 152841781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152841781 — identifiers, structure, computed properties (public domain)

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