About 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 146621839) has the molecular formula C26H20F3N5O3
and a molecular weight of 507.47 g/mol. Its IUPAC name is 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
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| PubChem CID | 146621839 |
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| Molecular Formula | C26H20F3N5O3 |
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| Molecular Weight | 507.47 g/mol |
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| Exact Mass | 507.15 |
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| IUPAC Name | 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
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| SMILES | COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2nc(-c3ccco3)c3[nH]ccc3n2)c1 |
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| InChI | InChI=1S/C26H20F3N5O3/c1-14-5-6-15(24(35)31-19-13-16(26(27,28)29)7-8-20(19)36-2)12-18(14)33-25-32-17-9-10-30-22(17)23(34-25)21-4-3-11-37-21/h3-13,30H,1-2H3,(H,31,35)(H,32,33,34) |
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| InChIKey | CELWWEXSHUUPSK-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 105.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.47 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 146621839) is 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2nc(-c3ccco3)c3[nH]ccc3n2)c1.
What is the InChIKey of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is CELWWEXSHUUPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-14-5-6-15(24(35)31-19-13-16(26(27,28)29)7-8-20(19)36-2)12-18(14)33-25-32-17-9-10-30-22(17)23(34-25)21-4-3-11-37-21/h3-13,30H,1-2H3,(H,31,35)(H,32,33,34).
What are the key properties of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 507.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 146621839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).