About 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile
2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile (PubChem CID 162260380) has the molecular formula C32H28N4O2
and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile.
Molecular Properties
| Compound Name | 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile |
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| PubChem CID | 162260380 |
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| Molecular Formula | C32H28N4O2 |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile |
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| SMILES | COc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1C=CC2 |
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| InChI | InChI=1S/C32H28N4O2/c1-32(2,19-33)24-8-4-7-22(17-24)29(37)16-21-12-13-30(38-3)23(15-21)18-28-26(10-6-14-34-28)31-25-9-5-11-27(25)35-20-36-31/h4-10,12-15,17,20H,11,16,18H2,1-3H3 |
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| InChIKey | ZZEAHLDFLDMZDC-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 88.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.60 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile (CID 162260380) is 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile is COc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1C=CC2.
What is the InChIKey of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile?
The InChIKey is ZZEAHLDFLDMZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-32(2,19-33)24-8-4-7-22(17-24)29(37)16-21-12-13-30(38-3)23(15-21)18-28-26(10-6-14-34-28)31-25-9-5-11-27(25)35-20-36-31/h4-10,12-15,17,20H,11,16,18H2,1-3H3.
What are the key properties of 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile?
2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile has a molecular weight of 500.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]-4-methoxyphenyl]acetyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 162260380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).