About [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide
[[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide (PubChem CID 88883426) has the molecular formula C25H34N10
and a molecular weight of 474.62 g/mol. Its IUPAC name is [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide.
Molecular Properties
| Compound Name | [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide |
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| PubChem CID | 88883426 |
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| Molecular Formula | C25H34N10 |
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| Molecular Weight | 474.62 g/mol |
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| Exact Mass | 474.30 |
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| IUPAC Name | [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide |
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| SMILES | Cc1nc(N)nc(N2CCN(/C(=N/C#N)N3CCN(C4CCCC4)CC3)CC2)c1-c1cccnc1 |
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| InChI | InChI=1S/C25H34N10/c1-19-22(20-5-4-8-28-17-20)23(31-24(27)30-19)33-11-15-35(16-12-33)25(29-18-26)34-13-9-32(10-14-34)21-6-2-3-7-21/h4-5,8,17,21H,2-3,6-7,9-16H2,1H3,(H2,27,30,31)/b29-25+ |
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| InChIKey | CPQNWQDFOFPULJ-XLVZBRSZSA-N |
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| XLogP | 1.95 |
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| TPSA | 113.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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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 | 474.62 |
| LogP ≤ 5 | 1.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide?
The IUPAC name of [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide (CID 88883426) is [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide.
What is the SMILES notation for [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide?
The canonical SMILES for [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide is Cc1nc(N)nc(N2CCN(/C(=N/C#N)N3CCN(C4CCCC4)CC3)CC2)c1-c1cccnc1.
What is the InChIKey of [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide?
The InChIKey is CPQNWQDFOFPULJ-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H34N10/c1-19-22(20-5-4-8-28-17-20)23(31-24(27)30-19)33-11-15-35(16-12-33)25(29-18-26)34-13-9-32(10-14-34)21-6-2-3-7-21/h4-5,8,17,21H,2-3,6-7,9-16H2,1H3,(H2,27,30,31)/b29-25+.
What are the key properties of [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide?
[[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide has a molecular weight of 474.62 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-cyclopentylpiperazin-1-yl)methylidene]cyanamide is sourced from PubChem (CID 88883426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).