About 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile
3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 146245733) has the molecular formula C25H28N6
and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile.
Molecular Properties
| Compound Name | 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile |
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| PubChem CID | 146245733 |
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| Molecular Formula | C25H28N6 |
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| Molecular Weight | 412.54 g/mol |
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| Exact Mass | 412.24 |
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| IUPAC Name | 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile |
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| SMILES | C=C/C(=C\N(C)C)c1cccc(-c2ncc(C3=CC(C)N=C3)c(N(C)CCC#N)n2)c1 |
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| InChI | InChI=1S/C25H28N6/c1-6-19(17-30(3)4)20-9-7-10-21(14-20)24-28-16-23(22-13-18(2)27-15-22)25(29-24)31(5)12-8-11-26/h6-7,9-10,13-18H,1,8,12H2,2-5H3/b19-17+ |
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| InChIKey | SRANJXLHDXHJHM-HTXNQAPBSA-N |
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| XLogP | 4.44 |
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| TPSA | 68.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 412.54 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile (CID 146245733) is 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile is C=C/C(=C\N(C)C)c1cccc(-c2ncc(C3=CC(C)N=C3)c(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is SRANJXLHDXHJHM-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H28N6/c1-6-19(17-30(3)4)20-9-7-10-21(14-20)24-28-16-23(22-13-18(2)27-15-22)25(29-24)31(5)12-8-11-26/h6-7,9-10,13-18H,1,8,12H2,2-5H3/b19-17+.
What are the key properties of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 412.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 146245733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).