About N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide
N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 23818663) has the molecular formula C31H35N7O
and a molecular weight of 521.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide |
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| PubChem CID | 23818663 |
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| Molecular Formula | C31H35N7O |
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| Molecular Weight | 521.67 g/mol |
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| Exact Mass | 521.29 |
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| IUPAC Name | N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide |
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| SMILES | NCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1cccnc1 |
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| InChI | InChI=1S/C31H35N7O/c32-12-5-15-38(31(39)27-8-4-13-34-22-27)23-24-6-3-7-25(20-24)26-10-11-29(28(33)21-26)36-16-18-37(19-17-36)30-9-1-2-14-35-30/h1-4,6-11,13-14,20-22H,5,12,15-19,23,32-33H2 |
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| InChIKey | QZIFDUFYDSPLEE-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 104.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.67 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 23818663) is N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide is NCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1cccnc1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QZIFDUFYDSPLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c32-12-5-15-38(31(39)27-8-4-13-34-22-27)23-24-6-3-7-25(20-24)26-10-11-29(28(33)21-26)36-16-18-37(19-17-36)30-9-1-2-14-35-30/h1-4,6-11,13-14,20-22H,5,12,15-19,23,32-33H2.
What are the key properties of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 23818663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).