About [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 21050157) 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-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone |
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| PubChem CID | 21050157 |
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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-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone |
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| SMILES | CC(C)CSc1nc2cc(F)ccc2n1C1CCN(C(=O)C2CCN(Cc3cnc(N)nc3)CC2)CC1 |
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| InChI | InChI=1S/C27H36FN7OS/c1-18(2)17-37-27-32-23-13-21(28)3-4-24(23)35(27)22-7-11-34(12-8-22)25(36)20-5-9-33(10-6-20)16-19-14-30-26(29)31-15-19/h3-4,13-15,18,20,22H,5-12,16-17H2,1-2H3,(H2,29,30,31) |
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| InChIKey | QKENAOCMWVXIDT-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 525.70 |
| LogP ≤ 5 | 4.37 |
| 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-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone (CID 21050157) is [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-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-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone is CC(C)CSc1nc2cc(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-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is QKENAOCMWVXIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7OS/c1-18(2)17-37-27-32-23-13-21(28)3-4-24(23)35(27)22-7-11-34(12-8-22)25(36)20-5-9-33(10-6-20)16-19-14-30-26(29)31-15-19/h3-4,13-15,18,20,22H,5-12,16-17H2,1-2H3,(H2,29,30,31).
What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 525.70 g/mol, XLogP of 4.37, 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-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 21050157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).