About N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 121280260) has the molecular formula C28H29F2N7O2
and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide |
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| PubChem CID | 121280260 |
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| Molecular Formula | C28H29F2N7O2 |
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| Molecular Weight | 533.58 g/mol |
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| Exact Mass | 533.24 |
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| IUPAC Name | N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)F)cc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C28H29F2N7O2/c1-4-26(38)32-21-15-22(25(39-27(29)30)16-24(21)37-13-11-35(2)12-14-37)34-28-31-10-9-20(33-28)19-17-36(3)23-8-6-5-7-18(19)23/h4-10,15-17,27H,1,11-14H2,2-3H3,(H,32,38)(H,31,33,34) |
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| InChIKey | MGDZXPZQKQSRJF-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 87.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 4.86 |
| 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-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 121280260) is N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)F)cc1N1CCN(C)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is MGDZXPZQKQSRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-4-26(38)32-21-15-22(25(39-27(29)30)16-24(21)37-13-11-35(2)12-14-37)34-28-31-10-9-20(33-28)19-17-36(3)23-8-6-5-7-18(19)23/h4-10,15-17,27H,1,11-14H2,2-3H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 533.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 121280260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).