About N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90330886) has the molecular formula C25H27F3N8O2
and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 90330886 |
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| Molecular Formula | C25H27F3N8O2 |
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| Molecular Weight | 528.54 g/mol |
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| Exact Mass | 528.22 |
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| IUPAC Name | N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C25H27F3N8O2/c1-4-21(37)31-18-7-5-6-8-19(18)32-23-17(25(26,27)28)15-29-24(34-23)30-16-13-20(33-22(14-16)38-3)36-11-9-35(2)10-12-36/h4-8,13-15H,1,9-12H2,2-3H3,(H,31,37)(H2,29,30,32,33,34) |
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| InChIKey | RZNIXRYULMUQNJ-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 107.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 528.54 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90330886) is N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCN(C)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RZNIXRYULMUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-4-21(37)31-18-7-5-6-8-19(18)32-23-17(25(26,27)28)15-29-24(34-23)30-16-13-20(33-22(14-16)38-3)36-11-9-35(2)10-12-36/h4-8,13-15H,1,9-12H2,2-3H3,(H,31,37)(H2,29,30,32,33,34).
What are the key properties of N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 528.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90330886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).