About N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 122667321) has the molecular formula C26H31F2N9
and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine |
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| PubChem CID | 122667321 |
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| Molecular Formula | C26H31F2N9 |
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| Molecular Weight | 507.59 g/mol |
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| Exact Mass | 507.27 |
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| IUPAC Name | N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine |
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| SMILES | CCN1CCN(Cc2cnc(Nc3ncnc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c3F)cn2)CC1 |
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| InChI | InChI=1S/C26H31F2N9/c1-5-35-6-8-36(9-7-35)14-19-12-30-22(13-29-19)34-26-23(28)24(31-15-32-26)18-10-20(27)25-21(11-18)37(16(2)3)17(4)33-25/h10-13,15-16H,5-9,14H2,1-4H3,(H,30,31,32,34) |
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| InChIKey | ZHRTZOHDEMFZDS-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 87.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 | 507.59 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 122667321) is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is CCN1CCN(Cc2cnc(Nc3ncnc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c3F)cn2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The InChIKey is ZHRTZOHDEMFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N9/c1-5-35-6-8-36(9-7-35)14-19-12-30-22(13-29-19)34-26-23(28)24(31-15-32-26)18-10-20(27)25-21(11-18)37(16(2)3)17(4)33-25/h10-13,15-16H,5-9,14H2,1-4H3,(H,30,31,32,34).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 507.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122667321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).