About [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone (PubChem CID 42342548) has the molecular formula C27H28N6O2
and a molecular weight of 468.56 g/mol. Its IUPAC name is [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone.
Molecular Properties
| Compound Name | [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone |
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| PubChem CID | 42342548 |
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| Molecular Formula | C27H28N6O2 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.23 |
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| IUPAC Name | [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone |
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| SMILES | CN1CC[C@]2(CCN(C(=O)c3cnn(-c4nccc(-c5cc6ccccc6o5)n4)c3C3CC3)C2)C1 |
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| InChI | InChI=1S/C27H28N6O2/c1-31-12-9-27(16-31)10-13-32(17-27)25(34)20-15-29-33(24(20)18-6-7-18)26-28-11-8-21(30-26)23-14-19-4-2-3-5-22(19)35-23/h2-5,8,11,14-15,18H,6-7,9-10,12-13,16-17H2,1H3/t27-/m0/s1 |
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| InChIKey | GTLOPFQZOJZAOJ-MHZLTWQESA-N |
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| XLogP | 4.12 |
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| TPSA | 80.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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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 | 468.56 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The IUPAC name of [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone (CID 42342548) is [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone.
What is the SMILES notation for [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The canonical SMILES for [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone is CN1CC[C@]2(CCN(C(=O)c3cnn(-c4nccc(-c5cc6ccccc6o5)n4)c3C3CC3)C2)C1.
What is the InChIKey of [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The InChIKey is GTLOPFQZOJZAOJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N6O2/c1-31-12-9-27(16-31)10-13-32(17-27)25(34)20-15-29-33(24(20)18-6-7-18)26-28-11-8-21(30-26)23-14-19-4-2-3-5-22(19)35-23/h2-5,8,11,14-15,18H,6-7,9-10,12-13,16-17H2,1H3/t27-/m0/s1.
What are the key properties of [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl]-[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone is sourced from PubChem (CID 42342548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).