About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050165) has the molecular formula C26H34FN7OS
and a molecular weight of 511.67 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone |
|---|
| PubChem CID | 21050165 |
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| Molecular Formula | C26H34FN7OS |
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| Molecular Weight | 511.67 g/mol |
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| Exact Mass | 511.25 |
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| IUPAC Name | [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone |
|---|
| SMILES | CCCSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1 |
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| InChI | InChI=1S/C26H34FN7OS/c1-2-13-36-26-31-22-14-20(27)3-4-23(22)34(26)21-7-11-33(12-8-21)24(35)19-5-9-32(10-6-19)17-18-15-29-25(28)30-16-18/h3-4,14-16,19,21H,2,5-13,17H2,1H3,(H2,28,29,30) |
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| InChIKey | CMBDAWAZYNAFKK-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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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 | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.67 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050165) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone is CCCSc1nc2cc(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-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is CMBDAWAZYNAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7OS/c1-2-13-36-26-31-22-14-20(27)3-4-23(22)34(26)21-7-11-33(12-8-21)24(35)19-5-9-32(10-6-19)17-18-15-29-25(28)30-16-18/h3-4,14-16,19,21H,2,5-13,17H2,1H3,(H2,28,29,30).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 511.67 g/mol, XLogP of 4.13, 7 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-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).