About 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158064538) has the molecular formula C27H26F3N7O
and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 158064538 |
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| Molecular Formula | C27H26F3N7O |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | CCN(CC)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2 |
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| InChI | InChI=1S/C27H26F3N7O/c1-4-36(5-2)26-20(7-6-12-31-26)23-32-14-19-13-22(38)37(25(19)34-23)15-17-8-10-18(11-9-17)24-33-21(16-35(24)3)27(28,29)30/h6-12,14,16H,4-5,13,15H2,1-3H3 |
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| InChIKey | BRIJUXBWDPTOKK-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158064538) is 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCN(CC)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.
What is the InChIKey of 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BRIJUXBWDPTOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-4-36(5-2)26-20(7-6-12-31-26)23-32-14-19-13-22(38)37(25(19)34-23)15-17-8-10-18(11-9-17)24-33-21(16-35(24)3)27(28,29)30/h6-12,14,16H,4-5,13,15H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 521.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158064538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).