About 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one (PubChem CID 146200367) has the molecular formula C22H21ClF3N5O5
and a molecular weight of 527.89 g/mol. Its IUPAC name is 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one.
Molecular Properties
| Compound Name | 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one |
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| PubChem CID | 146200367 |
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| Molecular Formula | C22H21ClF3N5O5 |
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| Molecular Weight | 527.89 g/mol |
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| Exact Mass | 527.12 |
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| IUPAC Name | 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one |
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| SMILES | CN1c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccncc3Cl)c2C(=O)N(CCCO)C1O |
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| InChI | InChI=1S/C22H21ClF3N5O5/c1-29-18-17(19(33)30(21(29)34)8-3-9-32)31(12-13-6-7-27-11-16(13)23)20(28-18)35-14-4-2-5-15(10-14)36-22(24,25)26/h2,4-7,10-11,21,32,34H,3,8-9,12H2,1H3 |
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| InChIKey | MEBPSTUGUGKOGE-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 113.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 527.89 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The IUPAC name of 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one (CID 146200367) is 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one.
What is the SMILES notation for 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The canonical SMILES for 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one is CN1c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccncc3Cl)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
The InChIKey is MEBPSTUGUGKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O5/c1-29-18-17(19(33)30(21(29)34)8-3-9-32)31(12-13-6-7-27-11-16(13)23)20(28-18)35-14-4-2-5-15(10-14)36-22(24,25)26/h2,4-7,10-11,21,32,34H,3,8-9,12H2,1H3.
What are the key properties of 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one?
7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one has a molecular weight of 527.89 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one is sourced from PubChem (CID 146200367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).