About N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121396162) has the molecular formula C28H31FN6O3
and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide |
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| PubChem CID | 121396162 |
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| Molecular Formula | C28H31FN6O3 |
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| Molecular Weight | 518.59 g/mol |
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| Exact Mass | 518.24 |
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| IUPAC Name | N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCF)c4ccccc34)n2)c(OC)cc1OCCN(C)C |
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| InChI | InChI=1S/C28H31FN6O3/c1-5-27(36)31-23-16-22(25(37-4)17-26(23)38-15-14-34(2)3)33-28-30-12-10-21(32-28)20-18-35(13-11-29)24-9-7-6-8-19(20)24/h5-10,12,16-18H,1,11,13-15H2,2-4H3,(H,31,36)(H,30,32,33) |
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| InChIKey | NANPYUGBGMSHRW-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 93.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 518.59 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 121396162) is N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCF)c4ccccc34)n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is NANPYUGBGMSHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-5-27(36)31-23-16-22(25(37-4)17-26(23)38-15-14-34(2)3)33-28-30-12-10-21(32-28)20-18-35(13-11-29)24-9-7-6-8-19(20)24/h5-10,12,16-18H,1,11,13-15H2,2-4H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 518.59 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121396162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).