About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476162) has the molecular formula C28H26F2N6O3
and a molecular weight of 532.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide |
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| PubChem CID | 67476162 |
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| Molecular Formula | C28H26F2N6O3 |
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| Molecular Weight | 532.55 g/mol |
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| Exact Mass | 532.20 |
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| IUPAC Name | 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide |
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| SMILES | CN(C)CCCOc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 |
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| InChI | InChI=1S/C28H26F2N6O3/c1-35(2)11-4-12-39-27-21-13-19(7-9-25(21)33-17-34-27)5-3-10-32-26(37)22-15-31-18-36(28(22)38)16-20-6-8-23(29)24(30)14-20/h6-9,13-15,17-18H,4,10-12,16H2,1-2H3,(H,32,37) |
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| InChIKey | MFBWHMJOEBEUCQ-UHFFFAOYSA-N |
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| XLogP | 2.62 |
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| TPSA | 102.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 532.55 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476162) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(C)CCCOc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is MFBWHMJOEBEUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-35(2)11-4-12-39-27-21-13-19(7-9-25(21)33-17-34-27)5-3-10-32-26(37)22-15-31-18-36(28(22)38)16-20-6-8-23(29)24(30)14-20/h6-9,13-15,17-18H,4,10-12,16H2,1-2H3,(H,32,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).