About [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol
[6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol (PubChem CID 139600311) has the molecular formula C27H32F2N8O
and a molecular weight of 522.60 g/mol. Its IUPAC name is [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol.
Molecular Properties
| Compound Name | [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol |
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| PubChem CID | 139600311 |
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| Molecular Formula | C27H32F2N8O |
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| Molecular Weight | 522.60 g/mol |
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| Exact Mass | 522.27 |
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| IUPAC Name | [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol |
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| SMILES | CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)nc2)CC1 |
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| InChI | InChI=1S/C27H32F2N8O/c1-4-35-7-9-36(10-8-35)15-18-5-6-23(30-13-18)32-27-31-14-21(29)25(34-27)19-11-20(28)26-22(12-19)37(17(2)3)24(16-38)33-26/h5-6,11-14,17,38H,4,7-10,15-16H2,1-3H3,(H,30,31,32,34) |
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| InChIKey | KUJBDJBMXOTNIT-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 95.23 Ų |
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| H-Bond Donors | 2 |
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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 | 522.60 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol?
The IUPAC name of [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol (CID 139600311) is [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol.
What is the SMILES notation for [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol?
The canonical SMILES for [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol?
The InChIKey is KUJBDJBMXOTNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O/c1-4-35-7-9-36(10-8-35)15-18-5-6-23(30-13-18)32-27-31-14-21(29)25(34-27)19-11-20(28)26-22(12-19)37(17(2)3)24(16-38)33-26/h5-6,11-14,17,38H,4,7-10,15-16H2,1-3H3,(H,30,31,32,34).
What are the key properties of [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol?
[6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol has a molecular weight of 522.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methanol is sourced from PubChem (CID 139600311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).