About 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (PubChem CID 16736274) has the molecular formula C22H19ClF3N5O3
and a molecular weight of 493.87 g/mol. Its IUPAC name is 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.
Molecular Properties
| Compound Name | 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol |
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| PubChem CID | 16736274 |
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| Molecular Formula | C22H19ClF3N5O3 |
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| Molecular Weight | 493.87 g/mol |
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| Exact Mass | 493.11 |
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| IUPAC Name | 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol |
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| SMILES | OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 |
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| InChI | InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30) |
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| InChIKey | XPUIECRALWERTL-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 94.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 493.87 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (CID 16736274) is 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
The InChIKey is XPUIECRALWERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30).
What are the key properties of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol has a molecular weight of 493.87 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is sourced from PubChem (CID 16736274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).