About [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 166626245) has the molecular formula C27H31FN8O
and a molecular weight of 502.60 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-ethylpiperazin-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-ethylpiperazin-1-yl)methanone |
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| PubChem CID | 166626245 |
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| Molecular Formula | C27H31FN8O |
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| Molecular Weight | 502.60 g/mol |
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| Exact Mass | 502.26 |
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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-ethylpiperazin-1-yl)methanone |
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| SMILES | CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)CC4)cn3)ncc2F)c2cccnc21 |
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| InChI | InChI=1S/C27H31FN8O/c1-4-18(3)36-17-21(20-7-6-10-29-25(20)36)24-22(28)16-31-27(33-24)32-23-9-8-19(15-30-23)26(37)35-13-11-34(5-2)12-14-35/h6-10,15-18H,4-5,11-14H2,1-3H3,(H,30,31,32,33) |
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| InChIKey | UDBGEYDMPMCZES-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.60 |
| LogP ≤ 5 | 4.52 |
| 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-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)methanone (CID 166626245) is [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)methanone is CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)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-ethylpiperazin-1-yl)methanone?
The InChIKey is UDBGEYDMPMCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-4-18(3)36-17-21(20-7-6-10-29-25(20)36)24-22(28)16-31-27(33-24)32-23-9-8-19(15-30-23)26(37)35-13-11-34(5-2)12-14-35/h6-10,15-18H,4-5,11-14H2,1-3H3,(H,30,31,32,33).
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-ethylpiperazin-1-yl)methanone?
[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 502.60 g/mol, XLogP of 4.52, 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 166626245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).