About [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate
[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate (PubChem CID 58096714) has the molecular formula C32H39FN6O3
and a molecular weight of 574.70 g/mol. Its IUPAC name is [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate.
Molecular Properties
| Compound Name | [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate |
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| PubChem CID | 58096714 |
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| Molecular Formula | C32H39FN6O3 |
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| Molecular Weight | 574.70 g/mol |
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| Exact Mass | 574.31 |
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| IUPAC Name | [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate |
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| SMILES | CCCC(=O)OC(C(C)C)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O |
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| InChI | InChI=1S/C32H39FN6O3/c1-5-8-29(41)42-30(22(2)3)39-28(40)15-18-34-31(39)36(4)25-16-19-37(20-17-25)32-35-26-9-6-7-10-27(26)38(32)21-23-11-13-24(33)14-12-23/h6-7,9-15,18,22,25,30H,5,8,16-17,19-21H2,1-4H3 |
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| InChIKey | VYFYVFOUJZPMRD-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 85.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.70 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate?
The IUPAC name of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate (CID 58096714) is [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate.
What is the SMILES notation for [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate?
The canonical SMILES for [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate is CCCC(=O)OC(C(C)C)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O.
What is the InChIKey of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate?
The InChIKey is VYFYVFOUJZPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O3/c1-5-8-29(41)42-30(22(2)3)39-28(40)15-18-34-31(39)36(4)25-16-19-37(20-17-25)32-35-26-9-6-7-10-27(26)38(32)21-23-11-13-24(33)14-12-23/h6-7,9-15,18,22,25,30H,5,8,16-17,19-21H2,1-4H3.
What are the key properties of [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate?
[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate has a molecular weight of 574.70 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate is sourced from PubChem (CID 58096714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).