About 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile
3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile (PubChem CID 142799553) has the molecular formula C25H24N8O4
and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile.
Molecular Properties
| Compound Name | 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile |
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| PubChem CID | 142799553 |
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| Molecular Formula | C25H24N8O4 |
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| Molecular Weight | 500.52 g/mol |
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| Exact Mass | 500.19 |
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| IUPAC Name | 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile |
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| SMILES | Cn1ncc2c(=O)n(CC3(O)CCN(C(=O)c4ccc(COc5nccnc5C#N)cc4)CC3)cnc21 |
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| InChI | InChI=1S/C25H24N8O4/c1-31-21-19(13-30-31)24(35)33(16-29-21)15-25(36)6-10-32(11-7-25)23(34)18-4-2-17(3-5-18)14-37-22-20(12-26)27-8-9-28-22/h2-5,8-9,13,16,36H,6-7,10-11,14-15H2,1H3 |
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| InChIKey | FCAQQZMLFKAQSA-UHFFFAOYSA-N |
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| XLogP | 1.04 |
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| TPSA | 152.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.52 |
| LogP ≤ 5 | 1.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile (CID 142799553) is 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile is Cn1ncc2c(=O)n(CC3(O)CCN(C(=O)c4ccc(COc5nccnc5C#N)cc4)CC3)cnc21.
What is the InChIKey of 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile?
The InChIKey is FCAQQZMLFKAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-31-21-19(13-30-31)24(35)33(16-29-21)15-25(36)6-10-32(11-7-25)23(34)18-4-2-17(3-5-18)14-37-22-20(12-26)27-8-9-28-22/h2-5,8-9,13,16,36H,6-7,10-11,14-15H2,1H3.
What are the key properties of 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile?
3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile has a molecular weight of 500.52 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]methoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 142799553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).