About (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone
(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 11606455) has the molecular formula C28H35FN6O3S
and a molecular weight of 554.69 g/mol. Its IUPAC name is (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone |
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| PubChem CID | 11606455 |
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| Molecular Formula | C28H35FN6O3S |
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| Molecular Weight | 554.69 g/mol |
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| Exact Mass | 554.25 |
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| IUPAC Name | (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone |
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| SMILES | CCCCc1ccc(C(=O)N2CCC(CN(C)c3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)nc1 |
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| InChI | InChI=1S/C28H35FN6O3S/c1-4-5-6-20-7-9-25(30-17-20)28(36)35-13-11-21(12-14-35)18-34(2)27-16-26(31-19-32-27)33-24-10-8-22(15-23(24)29)39(3,37)38/h7-10,15-17,19,21H,4-6,11-14,18H2,1-3H3,(H,31,32,33) |
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| InChIKey | KLWQMZPOCHTVCF-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 108.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.69 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone (CID 11606455) is (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone is CCCCc1ccc(C(=O)N2CCC(CN(C)c3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)nc1.
What is the InChIKey of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is KLWQMZPOCHTVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-4-5-6-20-7-9-25(30-17-20)28(36)35-13-11-21(12-14-35)18-34(2)27-16-26(31-19-32-27)33-24-10-8-22(15-23(24)29)39(3,37)38/h7-10,15-17,19,21H,4-6,11-14,18H2,1-3H3,(H,31,32,33).
What are the key properties of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone?
(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 554.69 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11606455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).