About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 118556864) has the molecular formula C28H35N9O2
and a molecular weight of 529.65 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone |
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| PubChem CID | 118556864 |
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| Molecular Formula | C28H35N9O2 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.29 |
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| IUPAC Name | [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone |
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| SMILES | CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccc(N6CCN(C)CC6)cc5)C4)ncnc3n2C)c1C |
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| InChI | InChI=1S/C28H35N9O2/c1-5-37-19(2)23(16-31-37)25-32-24-26(34(25)4)29-18-30-27(24)39-22-10-11-36(17-22)28(38)20-6-8-21(9-7-20)35-14-12-33(3)13-15-35/h6-9,16,18,22H,5,10-15,17H2,1-4H3/t22-/m0/s1 |
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| InChIKey | PCARUBNJVVALKD-QFIPXVFZSA-N |
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| XLogP | 2.60 |
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| TPSA | 97.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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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 | 529.65 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (CID 118556864) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccc(N6CCN(C)CC6)cc5)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The InChIKey is PCARUBNJVVALKD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-5-37-19(2)23(16-31-37)25-32-24-26(34(25)4)29-18-30-27(24)39-22-10-11-36(17-22)28(38)20-6-8-21(9-7-20)35-14-12-33(3)13-15-35/h6-9,16,18,22H,5,10-15,17H2,1-4H3/t22-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 529.65 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 118556864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).