About N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide (PubChem CID 118913034) has the molecular formula C29H30F2N6O4
and a molecular weight of 564.59 g/mol. Its IUPAC name is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide |
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| PubChem CID | 118913034 |
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| Molecular Formula | C29H30F2N6O4 |
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| Molecular Weight | 564.59 g/mol |
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| Exact Mass | 564.23 |
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| IUPAC Name | N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCOCC1 |
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| InChI | InChI=1S/C29H30F2N6O4/c1-3-27(38)33-23-16-22(25(39-2)17-26(23)41-15-12-36-10-13-40-14-11-36)35-29-32-9-8-21(34-29)20-18-37(28(30)31)24-7-5-4-6-19(20)24/h3-9,16-18,28H,1,10-15H2,2H3,(H,33,38)(H,32,34,35) |
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| InChIKey | QDWDAUHLPJBTQI-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 102.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.59 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide (CID 118913034) is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCOCC1.
What is the InChIKey of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
The InChIKey is QDWDAUHLPJBTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-3-27(38)33-23-16-22(25(39-2)17-26(23)41-15-12-36-10-13-40-14-11-36)35-29-32-9-8-21(34-29)20-18-37(28(30)31)24-7-5-4-6-19(20)24/h3-9,16-18,28H,1,10-15H2,2H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide has a molecular weight of 564.59 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 118913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).