About 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 170126022) has the molecular formula C35H54N6O
and a molecular weight of 574.86 g/mol. Its IUPAC name is 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
Molecular Properties
| Compound Name | 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine |
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| PubChem CID | 170126022 |
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| Molecular Formula | C35H54N6O |
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| Molecular Weight | 574.86 g/mol |
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| Exact Mass | 574.44 |
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| IUPAC Name | 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine |
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| SMILES | COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCCN1CCC(C)C(C)CC1 |
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| InChI | InChI=1S/C35H54N6O/c1-26(2)40-22-15-30(16-23-40)36-34-31-25-33(42-5)29(24-32(31)37-35(38-34)41-18-10-7-11-19-41)12-8-6-9-17-39-20-13-27(3)28(4)14-21-39/h24-28,30H,6-7,9-11,13-23H2,1-5H3,(H,36,37,38) |
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| InChIKey | LCIFKZSHAQCEQD-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 56.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.86 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 170126022) is 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1C#CCCCN1CCC(C)C(C)CC1.
What is the InChIKey of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is LCIFKZSHAQCEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O/c1-26(2)40-22-15-30(16-23-40)36-34-31-25-33(42-5)29(24-32(31)37-35(38-34)41-18-10-7-11-19-41)12-8-6-9-17-39-20-13-27(3)28(4)14-21-39/h24-28,30H,6-7,9-11,13-23H2,1-5H3,(H,36,37,38).
What are the key properties of 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 574.86 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 170126022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).