About 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile
2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile (PubChem CID 161140079) has the molecular formula C31H27N5O
and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile.
Molecular Properties
| Compound Name | 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile |
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| PubChem CID | 161140079 |
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| Molecular Formula | C31H27N5O |
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| Molecular Weight | 485.59 g/mol |
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| Exact Mass | 485.22 |
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| IUPAC Name | 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile |
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| SMILES | Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1N=CC2 |
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| InChI | InChI=1S/C31H27N5O/c1-20-9-10-21(15-28(37)22-6-4-7-24(16-22)31(2,3)18-32)14-23(20)17-27-25(8-5-12-33-27)29-30-26(11-13-34-30)35-19-36-29/h4-10,12-14,16,19H,11,15,17H2,1-3H3 |
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| InChIKey | UNIBZDPGEMGJSV-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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| TPSA | 91.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 485.59 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile (CID 161140079) is 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile is Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ncccc1-c1ncnc2c1N=CC2.
What is the InChIKey of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
The InChIKey is UNIBZDPGEMGJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O/c1-20-9-10-21(15-28(37)22-6-4-7-24(16-22)31(2,3)18-32)14-23(20)17-27-25(8-5-12-33-27)29-30-26(11-13-34-30)35-19-36-29/h4-10,12-14,16,19H,11,15,17H2,1-3H3.
What are the key properties of 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile?
2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile has a molecular weight of 485.59 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile is sourced from PubChem (CID 161140079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).