About 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide (PubChem CID 130206287) has the molecular formula C28H32N8O3
and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide |
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| PubChem CID | 130206287 |
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| Molecular Formula | C28H32N8O3 |
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| Molecular Weight | 528.62 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3ccc(C(N)=O)c4[nH]ccc34)n2)c(OC)cc1N(C)CCN(C)C |
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| InChI | InChI=1S/C28H32N8O3/c1-6-25(37)32-21-15-22(24(39-5)16-23(21)36(4)14-13-35(2)3)34-28-31-12-10-20(33-28)17-7-8-19(27(29)38)26-18(17)9-11-30-26/h6-12,15-16,30H,1,13-14H2,2-5H3,(H2,29,38)(H,32,37)(H,31,33,34) |
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| InChIKey | ZLVYAWVDOLLMSD-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 141.50 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 528.62 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 4 |
| 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 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide?
The IUPAC name of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide (CID 130206287) is 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(-c3ccc(C(N)=O)c4[nH]ccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide?
The InChIKey is ZLVYAWVDOLLMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-6-25(37)32-21-15-22(24(39-5)16-23(21)36(4)14-13-35(2)3)34-28-31-12-10-20(33-28)17-7-8-19(27(29)38)26-18(17)9-11-30-26/h6-12,15-16,30H,1,13-14H2,2-5H3,(H2,29,38)(H,32,37)(H,31,33,34).
What are the key properties of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide?
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 130206287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).