About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118578874) has the molecular formula C28H33N7O2
and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 118578874 |
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| Molecular Formula | C28H33N7O2 |
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| Molecular Weight | 499.62 g/mol |
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| Exact Mass | 499.27 |
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| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C |
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| InChI | InChI=1S/C28H33N7O2/c1-7-27(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-13-12-26(32-28)35-18-19(2)20-10-8-9-11-23(20)35/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) |
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| InChIKey | BFXOPDPBDZUCFW-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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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 | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.62 |
| LogP ≤ 5 | 4.60 |
| 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)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118578874) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BFXOPDPBDZUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-7-27(36)30-21-16-22(25(37-6)17-24(21)34(5)15-14-33(3)4)31-28-29-13-12-26(32-28)35-18-19(2)20-10-8-9-11-23(20)35/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 499.62 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methylindol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118578874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).