About 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide (PubChem CID 71667814) has the molecular formula C26H32N8O3
and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide |
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| PubChem CID | 71667814 |
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| Molecular Formula | C26H32N8O3 |
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| Molecular Weight | 504.60 g/mol |
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| Exact Mass | 504.26 |
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| IUPAC Name | 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide |
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| SMILES | C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C4CCN(C)CC4)c3)c(C(N)=O)nc2C(C)C)c1 |
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| InChI | InChI=1S/C26H32N8O3/c1-5-21(35)29-17-7-6-8-20(13-17)37-26-22(16(2)3)31-23(24(27)36)25(32-26)30-18-14-28-34(15-18)19-9-11-33(4)12-10-19/h5-8,13-16,19H,1,9-12H2,2-4H3,(H2,27,36)(H,29,35)(H,30,32) |
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| InChIKey | GWYBVGHLDQLEPN-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 140.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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 |
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| MW ≤ 500 | 504.60 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
The IUPAC name of 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide (CID 71667814) is 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C4CCN(C)CC4)c3)c(C(N)=O)nc2C(C)C)c1.
What is the InChIKey of 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
The InChIKey is GWYBVGHLDQLEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-5-21(35)29-17-7-6-8-20(13-17)37-26-22(16(2)3)31-23(24(27)36)25(32-26)30-18-14-28-34(15-18)19-9-11-33(4)12-10-19/h5-8,13-16,19H,1,9-12H2,2-4H3,(H2,27,36)(H,29,35)(H,30,32).
What are the key properties of 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-propan-2-yl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 71667814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).