About [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166627359) has the molecular formula C26H29FN8O
and a molecular weight of 488.57 g/mol. Its IUPAC name is [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| PubChem CID | 166627359 |
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| Molecular Formula | C26H29FN8O |
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| Molecular Weight | 488.57 g/mol |
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| Exact Mass | 488.24 |
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| IUPAC Name | [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| SMILES | CCn1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21 |
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| InChI | InChI=1S/C26H29FN8O/c1-4-33-16-20(19-6-5-9-28-24(19)33)23-21(27)15-30-26(32-23)31-22-8-7-18(14-29-22)25(36)35-12-10-34(11-13-35)17(2)3/h5-9,14-17H,4,10-13H2,1-3H3,(H,29,30,31,32) |
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| InChIKey | QNTSWLKVCFHNLY-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 92.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.57 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166627359) is [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCn1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is QNTSWLKVCFHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-4-33-16-20(19-6-5-9-28-24(19)33)23-21(27)15-30-26(32-23)31-22-8-7-18(14-29-22)25(36)35-12-10-34(11-13-35)17(2)3/h5-9,14-17H,4,10-13H2,1-3H3,(H,29,30,31,32).
What are the key properties of [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 488.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166627359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).