About 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158113584) has the molecular formula C27H24F3N7O2
and a molecular weight of 535.53 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 158113584 |
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| Molecular Formula | C27H24F3N7O2 |
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| Molecular Weight | 535.53 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCOCC4)nc32)cc1 |
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| InChI | InChI=1S/C27H24F3N7O2/c1-35-16-21(27(28,29)30)33-24(35)18-6-4-17(5-7-18)15-37-22(38)13-19-14-32-23(34-25(19)37)20-3-2-8-31-26(20)36-9-11-39-12-10-36/h2-8,14,16H,9-13,15H2,1H3 |
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| InChIKey | BGNAQLOKVXHLKI-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 89.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.53 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-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-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158113584) is 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCOCC4)nc32)cc1.
What is the InChIKey of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BGNAQLOKVXHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-35-16-21(27(28,29)30)33-24(35)18-6-4-17(5-7-18)15-37-22(38)13-19-14-32-23(34-25(19)37)20-3-2-8-31-26(20)36-9-11-39-12-10-36/h2-8,14,16H,9-13,15H2,1H3.
What are the key properties of 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 535.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158113584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).