About 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 53315855) has the molecular formula C33H55N7O2
and a molecular weight of 581.85 g/mol. Its IUPAC name is 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
Molecular Properties
| Compound Name | 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine |
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| PubChem CID | 53315855 |
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| Molecular Formula | C33H55N7O2 |
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| Molecular Weight | 581.85 g/mol |
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| Exact Mass | 581.44 |
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| IUPAC Name | 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine |
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| SMILES | COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1 |
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| InChI | InChI=1S/C33H55N7O2/c1-25(2)38-16-9-17-40(21-20-38)33-35-29-24-31(42-22-10-15-37-13-7-6-8-14-37)30(41-5)23-28(29)32(36-33)34-27-11-18-39(19-12-27)26(3)4/h23-27H,6-22H2,1-5H3,(H,34,35,36) |
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| InChIKey | PMHNIDJCQQOZAE-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 69.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 581.85 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-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 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 53315855) is 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1.
What is the InChIKey of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is PMHNIDJCQQOZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N7O2/c1-25(2)38-16-9-17-40(21-20-38)33-35-29-24-31(42-22-10-15-37-13-7-6-8-14-37)30(41-5)23-28(29)32(36-33)34-27-11-18-39(19-12-27)26(3)4/h23-27H,6-22H2,1-5H3,(H,34,35,36).
What are the key properties of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 581.85 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 53315855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).