About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050137) has the molecular formula C27H36FN7OS
and a molecular weight of 525.70 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 21050137 |
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| Molecular Formula | C27H36FN7OS |
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| Molecular Weight | 525.70 g/mol |
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| Exact Mass | 525.27 |
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| IUPAC Name | [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone |
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| SMILES | CCCCSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1 |
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| InChI | InChI=1S/C27H36FN7OS/c1-2-3-14-37-27-32-23-15-21(28)4-5-24(23)35(27)22-8-12-34(13-9-22)25(36)20-6-10-33(11-7-20)18-19-16-30-26(29)31-17-19/h4-5,15-17,20,22H,2-3,6-14,18H2,1H3,(H2,29,30,31) |
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| InChIKey | HNEFALLLLDQLMX-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 93.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.70 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050137) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone is CCCCSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is HNEFALLLLDQLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7OS/c1-2-3-14-37-27-32-23-15-21(28)4-5-24(23)35(27)22-8-12-34(13-9-22)25(36)20-6-10-33(11-7-20)18-19-16-30-26(29)31-17-19/h4-5,15-17,20,22H,2-3,6-14,18H2,1H3,(H2,29,30,31).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 525.70 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).