About 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide (PubChem CID 149105712) has the molecular formula C32H39F2N9O3
and a molecular weight of 635.72 g/mol. Its IUPAC name is 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide.
Molecular Properties
| Compound Name | 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide |
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| PubChem CID | 149105712 |
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| Molecular Formula | C32H39F2N9O3 |
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| Molecular Weight | 635.72 g/mol |
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| Exact Mass | 635.31 |
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| IUPAC Name | 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide |
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| SMILES | Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CCCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C |
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| InChI | InChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)16-22(17-26(31)43)30-25(34)19-36-32(39-30)38-27-11-10-23(18-35-27)41-12-14-42(15-13-41)29(45)9-7-5-4-6-8-28(44)40-46/h10-11,16-20,46H,4-9,12-15H2,1-3H3,(H,40,44)(H,35,36,38,39) |
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| InChIKey | QVPSSLOCMHAMCF-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 141.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.72 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
The IUPAC name of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide (CID 149105712) is 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide.
What is the SMILES notation for 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
The canonical SMILES for 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CCCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
The InChIKey is QVPSSLOCMHAMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)16-22(17-26(31)43)30-25(34)19-36-32(39-30)38-27-11-10-23(18-35-27)41-12-14-42(15-13-41)29(45)9-7-5-4-6-8-28(44)40-46/h10-11,16-20,46H,4-9,12-15H2,1-3H3,(H,40,44)(H,35,36,38,39).
What are the key properties of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide has a molecular weight of 635.72 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide is sourced from PubChem (CID 149105712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).