About 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile
3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile (PubChem CID 175600487) has the molecular formula C33H30N6O2
and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile.
Molecular Properties
| Compound Name | 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile |
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| PubChem CID | 175600487 |
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| Molecular Formula | C33H30N6O2 |
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| Molecular Weight | 542.64 g/mol |
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| Exact Mass | 542.24 |
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| IUPAC Name | 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile |
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| SMILES | CC(C(=O)n1ccc2c(-c3cnn(C4CCC(CCC#N)C4)c3)ncnc21)c1cccc(C(=O)c2ccccc2)c1 |
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| InChI | InChI=1S/C33H30N6O2/c1-22(25-10-5-11-26(18-25)31(40)24-8-3-2-4-9-24)33(41)38-16-14-29-30(35-21-36-32(29)38)27-19-37-39(20-27)28-13-12-23(17-28)7-6-15-34/h2-5,8-11,14,16,18-23,28H,6-7,12-13,17H2,1H3 |
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| InChIKey | DQSVTXZFSKOILO-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 106.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 542.64 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile?
The IUPAC name of 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile (CID 175600487) is 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile.
What is the SMILES notation for 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile?
The canonical SMILES for 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile is CC(C(=O)n1ccc2c(-c3cnn(C4CCC(CCC#N)C4)c3)ncnc21)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile?
The InChIKey is DQSVTXZFSKOILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O2/c1-22(25-10-5-11-26(18-25)31(40)24-8-3-2-4-9-24)33(41)38-16-14-29-30(35-21-36-32(29)38)27-19-37-39(20-27)28-13-12-23(17-28)7-6-15-34/h2-5,8-11,14,16,18-23,28H,6-7,12-13,17H2,1H3.
What are the key properties of 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile?
3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile has a molecular weight of 542.64 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile is sourced from PubChem (CID 175600487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).