About 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11962688) has the molecular formula C27H21N5O
and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
Molecular Properties
| Compound Name | 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile |
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| PubChem CID | 11962688 |
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| Molecular Formula | C27H21N5O |
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| Molecular Weight | 431.50 g/mol |
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| Exact Mass | 431.17 |
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| IUPAC Name | 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile |
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| SMILES | Cc1c[nH]c2c(Oc3ccc(C4CC4)c4ccccc34)nc(Nc3ccc(C#N)cc3)nc12 |
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| InChI | InChI=1S/C27H21N5O/c1-16-15-29-25-24(16)31-27(30-19-10-6-17(14-28)7-11-19)32-26(25)33-23-13-12-20(18-8-9-18)21-4-2-3-5-22(21)23/h2-7,10-13,15,18,29H,8-9H2,1H3,(H,30,31,32) |
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| InChIKey | LORVYADOMYSJHZ-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 86.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.50 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 11962688) is 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1c[nH]c2c(Oc3ccc(C4CC4)c4ccccc34)nc(Nc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LORVYADOMYSJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-16-15-29-25-24(16)31-27(30-19-10-6-17(14-28)7-11-19)32-26(25)33-23-13-12-20(18-8-9-18)21-4-2-3-5-22(21)23/h2-7,10-13,15,18,29H,8-9H2,1H3,(H,30,31,32).
What are the key properties of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11962688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).