About [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166634582) has the molecular formula C28H33FN8O
and a molecular weight of 516.63 g/mol. Its IUPAC name is [6-[[4-(1-butan-2-ylpyrrolo[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-butan-2-ylpyrrolo[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 | 166634582 |
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| Molecular Formula | C28H33FN8O |
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| Molecular Weight | 516.63 g/mol |
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| Exact Mass | 516.28 |
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| IUPAC Name | [6-[[4-(1-butan-2-ylpyrrolo[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 | CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21 |
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| InChI | InChI=1S/C28H33FN8O/c1-5-19(4)37-17-22(21-7-6-10-30-26(21)37)25-23(29)16-32-28(34-25)33-24-9-8-20(15-31-24)27(38)36-13-11-35(12-14-36)18(2)3/h6-10,15-19H,5,11-14H2,1-4H3,(H,31,32,33,34) |
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| InChIKey | JBPAAOAEZFTBLA-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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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 | 7 |
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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 | 516.63 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [6-[[4-(1-butan-2-ylpyrrolo[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-butan-2-ylpyrrolo[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-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166634582) is [6-[[4-(1-butan-2-ylpyrrolo[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-butan-2-ylpyrrolo[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-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is JBPAAOAEZFTBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O/c1-5-19(4)37-17-22(21-7-6-10-30-26(21)37)25-23(29)16-32-28(34-25)33-24-9-8-20(15-31-24)27(38)36-13-11-35(12-14-36)18(2)3/h6-10,15-19H,5,11-14H2,1-4H3,(H,31,32,33,34).
What are the key properties of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-(1-butan-2-ylpyrrolo[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 516.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1-butan-2-ylpyrrolo[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 166634582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).