About 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158547041) has the molecular formula C32H36N6O
and a molecular weight of 520.68 g/mol. Its IUPAC name is 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 158547041 |
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| Molecular Formula | C32H36N6O |
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| Molecular Weight | 520.68 g/mol |
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| Exact Mass | 520.30 |
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| IUPAC Name | 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C4CCN(C)CC4)cn3C)cc1)C(=O)C2 |
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| InChI | InChI=1S/C32H36N6O/c1-21(2)26-7-5-6-8-27(26)30-33-18-25-17-29(39)38(32(25)35-30)19-22-9-11-24(12-10-22)31-34-28(20-37(31)4)23-13-15-36(3)16-14-23/h5-12,18,20-21,23H,13-17,19H2,1-4H3 |
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| InChIKey | PLCUPIYSAYYGMZ-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 67.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 520.68 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-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-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158547041) is 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C4CCN(C)CC4)cn3C)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PLCUPIYSAYYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-21(2)26-7-5-6-8-27(26)30-33-18-25-17-29(39)38(32(25)35-30)19-22-9-11-24(12-10-22)31-34-28(20-37(31)4)23-13-15-36(3)16-14-23/h5-12,18,20-21,23H,13-17,19H2,1-4H3.
What are the key properties of 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 520.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[1-methyl-4-(1-methylpiperidin-4-yl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158547041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).