About N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide
N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476343) has the molecular formula C29H27F2N5O2
and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide |
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| PubChem CID | 67476343 |
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| Molecular Formula | C29H27F2N5O2 |
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| Molecular Weight | 515.56 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide |
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| SMILES | CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn(C(C)c4ccc(F)c(F)c4)c3=O)cc12 |
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| InChI | InChI=1S/C29H27F2N5O2/c1-4-35(5-2)27-23-16-20(10-13-26(23)33-18-34-27)8-6-14-32-28(37)22-9-7-15-36(29(22)38)19(3)21-11-12-24(30)25(31)17-21/h7,9-13,15-19H,4-5,14H2,1-3H3,(H,32,37) |
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| InChIKey | JVAOTOSNGXXNRS-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 80.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.56 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide (CID 67476343) is N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide is CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cccn(C(C)c4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JVAOTOSNGXXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-4-35(5-2)27-23-16-20(10-13-26(23)33-18-34-27)8-6-14-32-28(37)22-9-7-15-36(29(22)38)19(3)21-11-12-24(30)25(31)17-21/h7,9-13,15-19H,4-5,14H2,1-3H3,(H,32,37).
What are the key properties of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide?
N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[1-(3,4-difluorophenyl)ethyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).