About 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one
1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one (PubChem CID 137408711) has the molecular formula C25H39N7O2
and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one.
Molecular Properties
| Compound Name | 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one |
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| PubChem CID | 137408711 |
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| Molecular Formula | C25H39N7O2 |
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| Molecular Weight | 469.63 g/mol |
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| Exact Mass | 469.32 |
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| IUPAC Name | 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one |
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| SMILES | NC1CCN(CCCCn2ccc(Nc3ccc(COCCNCC4CC4)cn3)nc2=O)CC1 |
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| InChI | InChI=1S/C25H39N7O2/c26-22-7-13-31(14-8-22)11-1-2-12-32-15-9-24(30-25(32)33)29-23-6-5-21(18-28-23)19-34-16-10-27-17-20-3-4-20/h5-6,9,15,18,20,22,27H,1-4,7-8,10-14,16-17,19,26H2,(H,28,29,30,33) |
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| InChIKey | VGFGMQBDRQCVLG-UHFFFAOYSA-N |
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| XLogP | 2.10 |
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| TPSA | 110.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 34 |
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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 | 469.63 |
| LogP ≤ 5 | 2.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one (CID 137408711) is 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one is NC1CCN(CCCCn2ccc(Nc3ccc(COCCNCC4CC4)cn3)nc2=O)CC1.
What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one?
The InChIKey is VGFGMQBDRQCVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O2/c26-22-7-13-31(14-8-22)11-1-2-12-32-15-9-24(30-25(32)33)29-23-6-5-21(18-28-23)19-34-16-10-27-17-20-3-4-20/h5-6,9,15,18,20,22,27H,1-4,7-8,10-14,16-17,19,26H2,(H,28,29,30,33).
What are the key properties of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one?
1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one has a molecular weight of 469.63 g/mol, XLogP of 2.10, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[5-[2-(cyclopropylmethylamino)ethoxymethyl]-2-pyridinyl]amino]pyrimidin-2-one is sourced from PubChem (CID 137408711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).