About [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid
[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid (PubChem CID 170351690) has the molecular formula C25H35N9O3
and a molecular weight of 509.62 g/mol. Its IUPAC name is [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid.
Molecular Properties
| Compound Name | [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid |
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| PubChem CID | 170351690 |
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| Molecular Formula | C25H35N9O3 |
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| Molecular Weight | 509.62 g/mol |
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| Exact Mass | 509.29 |
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| IUPAC Name | [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid |
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| SMILES | CCN(CC)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(CN(C)C(=O)O)n1 |
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| InChI | InChI=1S/C25H35N9O3/c1-5-33(6-2)22-12-17(11-18(29-22)15-32(4)25(35)36)21-14-27-23(26)24(30-21)37-20-13-28-34(16-20)19-7-9-31(3)10-8-19/h11-14,16,19H,5-10,15H2,1-4H3,(H2,26,27)(H,35,36) |
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| InChIKey | MDHCYGXDVMFEKF-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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| TPSA | 138.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.62 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
The IUPAC name of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid (CID 170351690) is [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
The canonical SMILES for [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid is CCN(CC)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(CN(C)C(=O)O)n1.
What is the InChIKey of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
The InChIKey is MDHCYGXDVMFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O3/c1-5-33(6-2)22-12-17(11-18(29-22)15-32(4)25(35)36)21-14-27-23(26)24(30-21)37-20-13-28-34(16-20)19-7-9-31(3)10-8-19/h11-14,16,19H,5-10,15H2,1-4H3,(H2,26,27)(H,35,36).
What are the key properties of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid has a molecular weight of 509.62 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid is sourced from PubChem (CID 170351690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).