About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide (PubChem CID 58603624) has the molecular formula C27H34ClN5O3S
and a molecular weight of 544.12 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide |
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| PubChem CID | 58603624 |
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| Molecular Formula | C27H34ClN5O3S |
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| Molecular Weight | 544.12 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide |
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| SMILES | CCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1 |
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| InChI | InChI=1S/C27H34ClN5O3S/c1-3-32-15-11-23(12-16-32)33(37(2,35)36)19-21-5-4-6-22(17-21)25-10-14-30-27(31-25)29-13-9-20-7-8-26(34)24(28)18-20/h4-8,10,14,17-18,23,34H,3,9,11-13,15-16,19H2,1-2H3,(H,29,30,31) |
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| InChIKey | XFJYDTZCJOHTMP-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 98.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 544.12 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| 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-(1-ethylpiperidin-4-yl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide (CID 58603624) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide is CCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide?
The InChIKey is XFJYDTZCJOHTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-3-32-15-11-23(12-16-32)33(37(2,35)36)19-21-5-4-6-22(17-21)25-10-14-30-27(31-25)29-13-9-20-7-8-26(34)24(28)18-20/h4-8,10,14,17-18,23,34H,3,9,11-13,15-16,19H2,1-2H3,(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-(1-ethylpiperidin-4-yl)methanesulfonamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide has a molecular weight of 544.12 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 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-(1-ethylpiperidin-4-yl)methanesulfonamide is sourced from PubChem (CID 58603624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).