About N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 72714543) has the molecular formula C29H42F2N6O2
and a molecular weight of 544.69 g/mol. Its IUPAC name is N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
Molecular Properties
| Compound Name | N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine |
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| PubChem CID | 72714543 |
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| Molecular Formula | C29H42F2N6O2 |
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| Molecular Weight | 544.69 g/mol |
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| Exact Mass | 544.33 |
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| IUPAC Name | N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine |
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| SMILES | COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C29H42F2N6O2/c1-38-25-19-23-24(20-26(25)39-18-4-13-35-11-2-3-12-35)33-28(37-16-9-29(30,31)10-17-37)34-27(23)32-21-7-14-36(15-8-21)22-5-6-22/h19-22H,2-18H2,1H3,(H,32,33,34) |
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| InChIKey | JQGOVQUEQSAZSW-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 65.99 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.69 |
| LogP ≤ 5 | 4.78 |
| 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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Frequently Asked Questions
What is the IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 72714543) is N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is JQGOVQUEQSAZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N6O2/c1-38-25-19-23-24(20-26(25)39-18-4-13-35-11-2-3-12-35)33-28(37-16-9-29(30,31)10-17-37)34-27(23)32-21-7-14-36(15-8-21)22-5-6-22/h19-22H,2-18H2,1H3,(H,32,33,34).
What are the key properties of N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 544.69 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpiperidin-4-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 72714543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).