About [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
[2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 91211201) has the molecular formula C29H29FN6O2
and a molecular weight of 512.59 g/mol. Its IUPAC name is [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| PubChem CID | 91211201 |
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| Molecular Formula | C29H29FN6O2 |
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| Molecular Weight | 512.59 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| SMILES | CC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(O)[nH]cc5c4)n4ccnc34)cc2F)CC1 |
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| InChI | InChI=1S/C29H29FN6O2/c1-18(2)34-11-13-35(14-12-34)29(38)23-6-4-21(16-24(23)30)33-25-7-8-26(36-10-9-31-27(25)36)19-3-5-22-20(15-19)17-32-28(22)37/h3-10,15-18,32-33,37H,11-14H2,1-2H3 |
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| InChIKey | TWOPNPLJBLMEBK-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 88.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.59 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 91211201) is [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(O)[nH]cc5c4)n4ccnc34)cc2F)CC1.
What is the InChIKey of [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is TWOPNPLJBLMEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-18(2)34-11-13-35(14-12-34)29(38)23-6-4-21(16-24(23)30)33-25-7-8-26(36-10-9-31-27(25)36)19-3-5-22-20(15-19)17-32-28(22)37/h3-10,15-18,32-33,37H,11-14H2,1-2H3.
What are the key properties of [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 512.59 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 91211201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).