About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141489621) has the molecular formula C27H32N10O2
and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 141489621 |
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| Molecular Formula | C27H32N10O2 |
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| Molecular Weight | 528.62 g/mol |
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| Exact Mass | 528.27 |
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| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N(C)CCN(C)C |
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| InChI | InChI=1S/C27H32N10O2/c1-6-26(38)32-20-17-21(24(39-5)18-23(20)36(4)16-15-35(2)3)33-27-28-12-11-25(34-27)31-19-9-7-8-10-22(19)37-29-13-14-30-37/h6-14,17-18H,1,15-16H2,2-5H3,(H,32,38)(H2,28,31,33,34) |
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| InChIKey | OWBFDCSYERNIKG-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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| TPSA | 125.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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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 | 528.62 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141489621) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OWBFDCSYERNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O2/c1-6-26(38)32-20-17-21(24(39-5)18-23(20)36(4)16-15-35(2)3)33-27-28-12-11-25(34-27)31-19-9-7-8-10-22(19)37-29-13-14-30-37/h6-14,17-18H,1,15-16H2,2-5H3,(H,32,38)(H2,28,31,33,34).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 528.62 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141489621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).