About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58603415) has the molecular formula C25H29ClFN5O3S
and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide |
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| PubChem CID | 58603415 |
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| Molecular Formula | C25H29ClFN5O3S |
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| Molecular Weight | 534.06 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide |
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| SMILES | CS(=O)(=O)N(Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1)C1CCNCC1 |
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| InChI | InChI=1S/C25H29ClFN5O3S/c1-36(34,35)32(20-8-10-28-11-9-20)16-18-3-2-4-19(13-18)24-22(27)15-30-25(31-24)29-12-7-17-5-6-23(33)21(26)14-17/h2-6,13-15,20,28,33H,7-12,16H2,1H3,(H,29,30,31) |
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| InChIKey | XDZWMPDPCWFJRI-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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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 | 9 |
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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 | 534.06 |
| LogP ≤ 5 | 3.81 |
| 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]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58603415) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1)C1CCNCC1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is XDZWMPDPCWFJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3S/c1-36(34,35)32(20-8-10-28-11-9-20)16-18-3-2-4-19(13-18)24-22(27)15-30-25(31-24)29-12-7-17-5-6-23(33)21(26)14-17/h2-6,13-15,20,28,33H,7-12,16H2,1H3,(H,29,30,31).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 534.06 g/mol, XLogP of 3.81, 9 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]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58603415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).