About N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride
N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride (PubChem CID 134539331) has the molecular formula C22H34ClN7O2
and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride.
Molecular Properties
| Compound Name | N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride |
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| PubChem CID | 134539331 |
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| Molecular Formula | C22H34ClN7O2 |
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| Molecular Weight | 464.01 g/mol |
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| Exact Mass | 463.25 |
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| IUPAC Name | N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride |
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| SMILES | CCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CCCCC3NC=O)c2n1.Cl |
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| InChI | InChI=1S/C22H33N7O2.ClH/c1-2-3-13-31-22-27-19-16(17(14-23)26-20(19)21(24)28-22)9-5-4-7-11-29-12-8-6-10-18(29)25-15-30;/h15,18,26H,2-13H2,1H3,(H,25,30)(H2,24,27,28);1H |
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| InChIKey | WPXPSZKXHMHYEL-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 132.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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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 | 464.01 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
The IUPAC name of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride (CID 134539331) is N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride.
What is the SMILES notation for N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
The canonical SMILES for N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride is CCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CCCCC3NC=O)c2n1.Cl.
What is the InChIKey of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
The InChIKey is WPXPSZKXHMHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2.ClH/c1-2-3-13-31-22-27-19-16(17(14-23)26-20(19)21(24)28-22)9-5-4-7-11-29-12-8-6-10-18(29)25-15-30;/h15,18,26H,2-13H2,1H3,(H,25,30)(H2,24,27,28);1H.
What are the key properties of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride has a molecular weight of 464.01 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride is sourced from PubChem (CID 134539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).