About 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea (PubChem CID 21113113) has the molecular formula C29H30FN7O
and a molecular weight of 511.61 g/mol. Its IUPAC name is 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea.
Molecular Properties
| Compound Name | 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea |
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| PubChem CID | 21113113 |
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| Molecular Formula | C29H30FN7O |
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| Molecular Weight | 511.61 g/mol |
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| Exact Mass | 511.25 |
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| IUPAC Name | 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea |
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| SMILES | Cc1ccccc1N(C(=O)Nc1ccc(C(F)NC2CCN(C)C2)cc1)c1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C29H30FN7O/c1-20-6-3-4-8-26(20)37(28-32-16-13-25(35-28)22-7-5-15-31-18-22)29(38)34-23-11-9-21(10-12-23)27(30)33-24-14-17-36(2)19-24/h3-13,15-16,18,24,27,33H,14,17,19H2,1-2H3,(H,34,38) |
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| InChIKey | GOBUKYLLKMVXSZ-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 86.28 Ų |
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| H-Bond Donors | 2 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.61 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
The IUPAC name of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea (CID 21113113) is 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea.
What is the SMILES notation for 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
The canonical SMILES for 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea is Cc1ccccc1N(C(=O)Nc1ccc(C(F)NC2CCN(C)C2)cc1)c1nccc(-c2cccnc2)n1.
What is the InChIKey of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
The InChIKey is GOBUKYLLKMVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-20-6-3-4-8-26(20)37(28-32-16-13-25(35-28)22-7-5-15-31-18-22)29(38)34-23-11-9-21(10-12-23)27(30)33-24-14-17-36(2)19-24/h3-13,15-16,18,24,27,33H,14,17,19H2,1-2H3,(H,34,38).
What are the key properties of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?
3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea has a molecular weight of 511.61 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea is sourced from PubChem (CID 21113113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).