About N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155308720) has the molecular formula C27H20F3N7O2
and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide |
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| PubChem CID | 155308720 |
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| Molecular Formula | C27H20F3N7O2 |
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| Molecular Weight | 531.50 g/mol |
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| Exact Mass | 531.16 |
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| IUPAC Name | N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncccn4)c(C(F)(F)F)c3)c3c(N)ncnc3n2C)cc1 |
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| InChI | InChI=1S/C27H20F3N7O2/c1-3-20(38)36-17-8-5-15(6-9-17)23-21(22-24(31)34-14-35-25(22)37(23)2)16-7-10-19(18(13-16)27(28,29)30)39-26-32-11-4-12-33-26/h3-14H,1H2,2H3,(H,36,38)(H2,31,34,35) |
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| InChIKey | NDZAXXFAXSGFJQ-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 120.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.50 |
| LogP ≤ 5 | 5.61 |
| 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-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155308720) is N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncccn4)c(C(F)(F)F)c3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The InChIKey is NDZAXXFAXSGFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O2/c1-3-20(38)36-17-8-5-15(6-9-17)23-21(22-24(31)34-14-35-25(22)37(23)2)16-7-10-19(18(13-16)27(28,29)30)39-26-32-11-4-12-33-26/h3-14H,1H2,2H3,(H,36,38)(H2,31,34,35).
What are the key properties of N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 531.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155308720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).