About [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
[3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67329683) has the molecular formula C33H31N7O2
and a molecular weight of 557.66 g/mol. Its IUPAC name is [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 67329683 |
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| Molecular Formula | C33H31N7O2 |
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| Molecular Weight | 557.66 g/mol |
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| Exact Mass | 557.25 |
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| IUPAC Name | [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2cccc(-c3cncc(-c4cc(NCc5cccc(O)c5)nc(-c5ccccn5)n4)c3)c2)CC1 |
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| InChI | InChI=1S/C33H31N7O2/c1-39-12-14-40(15-13-39)33(42)25-8-5-7-24(17-25)26-18-27(22-34-21-26)30-19-31(36-20-23-6-4-9-28(41)16-23)38-32(37-30)29-10-2-3-11-35-29/h2-11,16-19,21-22,41H,12-15,20H2,1H3,(H,36,37,38) |
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| InChIKey | VIKOPQIUTBBIEJ-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 107.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.66 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67329683) is [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(-c3cncc(-c4cc(NCc5cccc(O)c5)nc(-c5ccccn5)n4)c3)c2)CC1.
What is the InChIKey of [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VIKOPQIUTBBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2/c1-39-12-14-40(15-13-39)33(42)25-8-5-7-24(17-25)26-18-27(22-34-21-26)30-19-31(36-20-23-6-4-9-28(41)16-23)38-32(37-30)29-10-2-3-11-35-29/h2-11,16-19,21-22,41H,12-15,20H2,1H3,(H,36,37,38).
What are the key properties of [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 557.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[6-[(3-hydroxyphenyl)methylamino]-2-pyridin-2-ylpyrimidin-4-yl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67329683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).