About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide (PubChem CID 58603388) has the molecular formula C28H36ClN5O3S
and a molecular weight of 558.15 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide |
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| PubChem CID | 58603388 |
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| Molecular Formula | C28H36ClN5O3S |
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| Molecular Weight | 558.15 g/mol |
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| Exact Mass | 557.22 |
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| IUPAC Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide |
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| SMILES | CCCN1CCC(N(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1 |
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| InChI | InChI=1S/C28H36ClN5O3S/c1-3-15-33-16-11-24(12-17-33)34(38(2,36)37)20-22-5-4-6-23(18-22)26-10-14-31-28(32-26)30-13-9-21-7-8-27(35)25(29)19-21/h4-8,10,14,18-19,24,35H,3,9,11-13,15-17,20H2,1-2H3,(H,30,31,32) |
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| InChIKey | UMWWQVIOTUYETJ-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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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 | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.15 |
| LogP ≤ 5 | 4.79 |
| 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-propylpiperidin-4-yl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide (CID 58603388) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-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-propylpiperidin-4-yl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide is CCCN1CCC(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-propylpiperidin-4-yl)methanesulfonamide?
The InChIKey is UMWWQVIOTUYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3S/c1-3-15-33-16-11-24(12-17-33)34(38(2,36)37)20-22-5-4-6-23(18-22)26-10-14-31-28(32-26)30-13-9-21-7-8-27(35)25(29)19-21/h4-8,10,14,18-19,24,35H,3,9,11-13,15-17,20H2,1-2H3,(H,30,31,32).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide has a molecular weight of 558.15 g/mol, XLogP of 4.79, 11 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-propylpiperidin-4-yl)methanesulfonamide is sourced from PubChem (CID 58603388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).