About N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58603752) has the molecular formula C23H27ClFN5O3S
and a molecular weight of 508.02 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide |
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| PubChem CID | 58603752 |
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| Molecular Formula | C23H27ClFN5O3S |
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| Molecular Weight | 508.02 g/mol |
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| Exact Mass | 507.15 |
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| IUPAC Name | N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1 |
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| InChI | InChI=1S/C23H27ClFN5O3S/c1-34(32,33)30(11-3-9-26)15-17-4-2-5-18(12-17)22-20(25)14-28-23(29-22)27-10-8-16-6-7-21(31)19(24)13-16/h2,4-7,12-14,31H,3,8-11,15,26H2,1H3,(H,27,28,29) |
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| InChIKey | RZFYUGUWILSRQP-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 121.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.02 |
| LogP ≤ 5 | 3.41 |
| 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-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58603752) is N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3ccc(O)c(Cl)c3)ncc2F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is RZFYUGUWILSRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3S/c1-34(32,33)30(11-3-9-26)15-17-4-2-5-18(12-17)22-20(25)14-28-23(29-22)27-10-8-16-6-7-21(31)19(24)13-16/h2,4-7,12-14,31H,3,8-11,15,26H2,1H3,(H,27,28,29).
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 508.02 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58603752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).