About 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 171755609) has the molecular formula C25H25N9O2
and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile |
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| PubChem CID | 171755609 |
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| Molecular Formula | C25H25N9O2 |
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| Molecular Weight | 483.54 g/mol |
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| Exact Mass | 483.21 |
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| IUPAC Name | 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile |
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| SMILES | CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4cccc(N5CCCC5=O)n4)n3)cc2)CC1=O |
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| InChI | InChI=1S/C25H25N9O2/c1-32-12-13-33(16-23(32)36)19-9-7-18(8-10-19)28-25-27-15-17(14-26)24(31-25)30-20-4-2-5-21(29-20)34-11-3-6-22(34)35/h2,4-5,7-10,15H,3,6,11-13,16H2,1H3,(H2,27,28,29,30,31) |
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| InChIKey | OUUKEHRXNYDTEX-UHFFFAOYSA-N |
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| XLogP | 2.64 |
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| TPSA | 130.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.54 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 171755609) is 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4cccc(N5CCCC5=O)n4)n3)cc2)CC1=O.
What is the InChIKey of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is OUUKEHRXNYDTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-32-12-13-33(16-23(32)36)19-9-7-18(8-10-19)28-25-27-15-17(14-26)24(31-25)30-20-4-2-5-21(29-20)34-11-3-6-22(34)35/h2,4-5,7-10,15H,3,6,11-13,16H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 483.54 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171755609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).