About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide (PubChem CID 58603617) has the molecular formula C26H32ClN5O3S
and a molecular weight of 530.09 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide |
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| PubChem CID | 58603617 |
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| Molecular Formula | C26H32ClN5O3S |
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| Molecular Weight | 530.09 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide |
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| SMILES | CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)CC1CCNCC1 |
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| InChI | InChI=1S/C26H32ClN5O3S/c1-36(34,35)32(17-20-7-11-28-12-8-20)18-21-3-2-4-22(15-21)24-10-14-30-26(31-24)29-13-9-19-5-6-25(33)23(27)16-19/h2-6,10,14-16,20,28,33H,7-9,11-13,17-18H2,1H3,(H,29,30,31) |
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| InChIKey | AVGSAYDOHDVWLA-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 107.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.09 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide (CID 58603617) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)CC1CCNCC1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The InChIKey is AVGSAYDOHDVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-36(34,35)32(17-20-7-11-28-12-8-20)18-21-3-2-4-22(15-21)24-10-14-30-26(31-24)29-13-9-19-5-6-25(33)23(27)16-19/h2-6,10,14-16,20,28,33H,7-9,11-13,17-18H2,1H3,(H,29,30,31).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide has a molecular weight of 530.09 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 58603617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).