About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine (PubChem CID 162761727) has the molecular formula C30H42F2N6O
and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine.
Molecular Properties
| Compound Name | 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine |
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| PubChem CID | 162761727 |
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| Molecular Formula | C30H42F2N6O |
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| Molecular Weight | 540.70 g/mol |
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| Exact Mass | 540.34 |
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| IUPAC Name | 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine |
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| SMILES | COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1 |
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| InChI | InChI=1S/C30H42F2N6O/c1-22(2)37-16-9-24(10-17-37)33-28-25-21-27(39-3)23(8-4-5-13-36-14-6-7-15-36)20-26(25)34-29(35-28)38-18-11-30(31,32)12-19-38/h20-22,24H,5-7,9-19H2,1-3H3,(H,33,34,35) |
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| InChIKey | DJIORQLBILRQMQ-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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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 | 7 |
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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 | 540.70 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine (CID 162761727) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The InChIKey is DJIORQLBILRQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N6O/c1-22(2)37-16-9-24(10-17-37)33-28-25-21-27(39-3)23(8-4-5-13-36-14-6-7-15-36)20-26(25)34-29(35-28)38-18-11-30(31,32)12-19-38/h20-22,24H,5-7,9-19H2,1-3H3,(H,33,34,35).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine has a molecular weight of 540.70 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 162761727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).