About tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate (PubChem CID 143940128) has the molecular formula C30H35N9O2
and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate.
Molecular Properties
| Compound Name | tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate |
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| PubChem CID | 143940128 |
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| Molecular Formula | C30H35N9O2 |
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| Molecular Weight | 553.67 g/mol |
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| Exact Mass | 553.29 |
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| IUPAC Name | tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate |
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| SMILES | Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(CCCCCCC(=O)OC(C)(C)C)cn5)c4)c3n2)cn1 |
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| InChI | InChI=1S/C30H35N9O2/c1-30(2,3)41-26(40)13-8-6-5-7-10-22-15-31-27(32-16-22)23-12-9-11-21(14-23)19-39-29-28(36-37-39)33-18-25(35-29)24-17-34-38(4)20-24/h9,11-12,14-18,20H,5-8,10,13,19H2,1-4H3 |
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| InChIKey | OZCQGDNCBXDIGH-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 126.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.67 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?
The IUPAC name of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate (CID 143940128) is tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate.
What is the SMILES notation for tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?
The canonical SMILES for tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate is Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(CCCCCCC(=O)OC(C)(C)C)cn5)c4)c3n2)cn1.
What is the InChIKey of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?
The InChIKey is OZCQGDNCBXDIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-30(2,3)41-26(40)13-8-6-5-7-10-22-15-31-27(32-16-22)23-12-9-11-21(14-23)19-39-29-28(36-37-39)33-18-25(35-29)24-17-34-38(4)20-24/h9,11-12,14-18,20H,5-8,10,13,19H2,1-4H3.
What are the key properties of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?
tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate has a molecular weight of 553.67 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate is sourced from PubChem (CID 143940128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).