About 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159991165) has the molecular formula C28H27F3N6O2
and a molecular weight of 536.56 g/mol. Its IUPAC name is 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 159991165 |
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| Molecular Formula | C28H27F3N6O2 |
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| Molecular Weight | 536.56 g/mol |
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| Exact Mass | 536.21 |
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| IUPAC Name | 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | COCCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4C(C)C)nc32)cc1 |
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| InChI | InChI=1S/C28H27F3N6O2/c1-17(2)24-21(5-4-10-32-24)25-33-14-20-13-23(38)37(27(20)35-25)15-18-6-8-19(9-7-18)26-34-22(28(29,30)31)16-36(26)11-12-39-3/h4-10,14,16-17H,11-13,15H2,1-3H3 |
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| InChIKey | QWGQUBVGAJMMOU-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 86.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.56 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159991165) is 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QWGQUBVGAJMMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-17(2)24-21(5-4-10-32-24)25-33-14-20-13-23(38)37(27(20)35-25)15-18-6-8-19(9-7-18)26-34-22(28(29,30)31)16-36(26)11-12-39-3/h4-10,14,16-17H,11-13,15H2,1-3H3.
What are the key properties of 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 536.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159991165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).