About 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584121) has the molecular formula C28H26FN7O2
and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile |
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| PubChem CID | 122584121 |
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| Molecular Formula | C28H26FN7O2 |
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| Molecular Weight | 511.56 g/mol |
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| Exact Mass | 511.21 |
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| IUPAC Name | 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile |
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| SMILES | COc1ncc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCC#N)C3)n3ccnc23)cc1F |
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| InChI | InChI=1S/C28H26FN7O2/c1-37-27-23(29)14-22(16-33-27)24-25(21-7-5-19(15-31)6-8-21)34-28(36-13-10-32-26(24)36)38-18-20-4-2-11-35(17-20)12-3-9-30/h5-8,10,13-14,16,20H,2-4,11-12,17-18H2,1H3/t20-/m1/s1 |
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| InChIKey | VQGXSAFTJHRQPF-HXUWFJFHSA-N |
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| XLogP | 4.48 |
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| TPSA | 112.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 511.56 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584121) is 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is COc1ncc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCC#N)C3)n3ccnc23)cc1F.
What is the InChIKey of 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is VQGXSAFTJHRQPF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-37-27-23(29)14-22(16-33-27)24-25(21-7-5-19(15-31)6-8-21)34-28(36-13-10-32-26(24)36)38-18-20-4-2-11-35(17-20)12-3-9-30/h5-8,10,13-14,16,20H,2-4,11-12,17-18H2,1H3/t20-/m1/s1.
What are the key properties of 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 511.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3R)-1-(2-cyanoethyl)piperidin-3-yl]methoxy]-8-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).