About N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 70286825) has the molecular formula C27H40N10O
and a molecular weight of 520.69 g/mol. Its IUPAC name is N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
Molecular Properties
| Compound Name | N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide |
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| PubChem CID | 70286825 |
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| Molecular Formula | C27H40N10O |
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| Molecular Weight | 520.69 g/mol |
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| Exact Mass | 520.34 |
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| IUPAC Name | N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide |
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| SMILES | CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCC3)nc(N)nc21 |
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| InChI | InChI=1S/C27H40N10O/c1-33(2)12-17-36-19-29-23-24(36)30-27(28)31-25(23)37(22-6-4-5-7-22)32-26(38)21-10-8-20(9-11-21)18-35-15-13-34(3)14-16-35/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,32,38)(H2,28,30,31) |
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| InChIKey | OVFFSAPQWWYTBU-UHFFFAOYSA-N |
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| XLogP | 1.81 |
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| TPSA | 111.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.69 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 70286825) is N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCC3)nc(N)nc21.
What is the InChIKey of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is OVFFSAPQWWYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N10O/c1-33(2)12-17-36-19-29-23-24(36)30-27(28)31-25(23)37(22-6-4-5-7-22)32-26(38)21-10-8-20(9-11-21)18-35-15-13-34(3)14-16-35/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,32,38)(H2,28,30,31).
What are the key properties of N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 520.69 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 70286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).