About 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159695639) has the molecular formula C33H36N6O2
and a molecular weight of 548.69 g/mol. Its IUPAC name is 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Molecular Properties
| Compound Name | 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| PubChem CID | 159695639 |
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| Molecular Formula | C33H36N6O2 |
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| Molecular Weight | 548.69 g/mol |
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| Exact Mass | 548.29 |
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| IUPAC Name | 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one |
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| SMILES | CC(=O)N1CCC(c2cnc(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2C)CC1 |
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| InChI | InChI=1S/C33H36N6O2/c1-21(2)27-7-5-6-8-28(27)31-34-18-26-17-30(41)39(33(26)36-31)20-23-9-11-25(12-10-23)32-35-19-29(37(32)4)24-13-15-38(16-14-24)22(3)40/h5-12,18-19,21,24H,13-17,20H2,1-4H3 |
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| InChIKey | VVTVGRVYMJOGHN-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 84.22 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.69 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-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-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159695639) is 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-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-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(=O)N1CCC(c2cnc(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2C)CC1.
What is the InChIKey of 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VVTVGRVYMJOGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-21(2)27-7-5-6-8-28(27)31-34-18-26-17-30(41)39(33(26)36-31)20-23-9-11-25(12-10-23)32-35-19-29(37(32)4)24-13-15-38(16-14-24)22(3)40/h5-12,18-19,21,24H,13-17,20H2,1-4H3.
What are the key properties of 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 548.69 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[5-(1-acetylpiperidin-4-yl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159695639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).