About 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 72714644) has the molecular formula C30H45F2N5O3
and a molecular weight of 561.72 g/mol. Its IUPAC name is 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
Molecular Properties
| Compound Name | 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine |
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| PubChem CID | 72714644 |
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| Molecular Formula | C30H45F2N5O3 |
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| Molecular Weight | 561.72 g/mol |
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| Exact Mass | 561.35 |
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| IUPAC Name | 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine |
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| SMILES | COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCOCC3)nc2cc1OCCCN1CCC(F)(F)CC1 |
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| InChI | InChI=1S/C30H45F2N5O3/c1-21(2)37-12-5-23(6-13-37)33-29-24-19-26(38-3)27(40-16-4-11-36-14-9-30(31,32)10-15-36)20-25(24)34-28(35-29)22-7-17-39-18-8-22/h19-23H,4-18H2,1-3H3,(H,33,34,35) |
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| InChIKey | JYYXMSRRFMAUHA-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 71.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.72 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-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-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 72714644) is 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCOCC3)nc2cc1OCCCN1CCC(F)(F)CC1.
What is the InChIKey of 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is JYYXMSRRFMAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F2N5O3/c1-21(2)37-12-5-23(6-13-37)33-29-24-19-26(38-3)27(40-16-4-11-36-14-9-30(31,32)10-15-36)20-25(24)34-28(35-29)22-7-17-39-18-8-22/h19-23H,4-18H2,1-3H3,(H,33,34,35).
What are the key properties of 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 561.72 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 72714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).