About 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 123704686) has the molecular formula C25H22F2N4O3
and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide |
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| PubChem CID | 123704686 |
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| Molecular Formula | C25H22F2N4O3 |
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| Molecular Weight | 464.47 g/mol |
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| Exact Mass | 464.17 |
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| IUPAC Name | 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide |
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| SMILES | CN(C=O)CCC(C)(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)ccc3F)n2)c1 |
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| InChI | InChI=1S/C25H22F2N4O3/c1-25(34,10-11-31(2)15-32)9-8-16-4-3-5-17(12-16)24-29-21(14-22(30-24)23(28)33)19-13-18(26)6-7-20(19)27/h3-7,12-15,34H,10-11H2,1-2H3,(H2,28,33) |
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| InChIKey | RTSRQWUOYULHFS-UHFFFAOYSA-N |
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| XLogP | 2.77 |
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| TPSA | 109.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.47 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide (CID 123704686) is 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide is CN(C=O)CCC(C)(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)ccc3F)n2)c1.
What is the InChIKey of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is RTSRQWUOYULHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-25(34,10-11-31(2)15-32)9-8-16-4-3-5-17(12-16)24-29-21(14-22(30-24)23(28)33)19-13-18(26)6-7-20(19)27/h3-7,12-15,34H,10-11H2,1-2H3,(H2,28,33).
What are the key properties of 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).